3D structure for N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide (DB07734)

25134249
  -OEChem-10051721083D

44 45  0     0  0  0  0  0  0999 V2000
    8.0642   -1.8319   -0.2640 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.6266    1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.7937   -0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.8457   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.5078    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.4917    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    2.4605   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.1937    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.7096   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.1233   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -0.3547   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.4588    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.2174   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -1.6324   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    0.4802   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -0.6519    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -2.0753    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    0.0373    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -1.3375   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345   -1.2405    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    2.0932    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.0084    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2687    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    3.1102   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    3.1154    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.8401   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.8412    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    2.4579   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    1.1699   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.7046   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.8168   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.6044   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.4830   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -1.0904   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    0.2299    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.3298    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -2.3025   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    1.4789   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -0.6662   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -2.2340   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536   -3.0716    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617    0.6874    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9335   -1.5856    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -2.3677   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 44  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XNIXPLIQGKQSIE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
SCCCC(=O)NC1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)

> <INCHI_KEY>
XNIXPLIQGKQSIE-UHFFFAOYSA-N

> <FORMULA>
C16H24N2OS

> <MOLECULAR_WEIGHT>
292.44

> <EXACT_MASS>
292.16093409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9709159039091618

> <JCHEM_AVERAGE_POLARIZABILITY>
34.366457326841875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.7531036776799

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.10423376277035

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.206010038864514

> <JCHEM_PKA_STRONGEST_BASIC>
8.5334079041525

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
86.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide (DB07734)

Structure for N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide (DB07734)