Metabolite S-Methyl-dihydro-ziprasidone

Name
S-Methyl-dihydro-ziprasidone
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
KT78NQS9NT
CAS number
Not Available
Weight
Average: 428.98
Monoisotopic: 428.1437603
Chemical Formula
C22H25ClN4OS
InChI Key
NHUDBVVEHOSVCD-UHFFFAOYSA-N
InChI
InChI=1S/C22H25ClN4OS/c1-29-20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)
IUPAC Name
6-chloro-5-(2-{4-[2-(methylsulfanyl)benzenecarboximidoyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-indol-2-one
SMILES
CSC1=CC=CC=C1C(=N)N1CCN(CCC2=C(Cl)C=C3NC(=O)CC3=C2)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0001900000-2cd740972fdce66b0ce4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1203900000-f2ce5aac1630d11c723f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0402900000-29f255b2fce6f23f5c78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3103900000-0e3ef9ad5a6102f555f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1902200000-3116db287b929c5987ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-9663100000-ff13432c81a6f73cdbf8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.0145
predicted
DeepCCS 1.0 (2019)
[M+H]+197.3725
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.08986
predicted
DeepCCS 1.0 (2019)
ChemSpider
16174237
Predicted Properties
PropertyValueSource
Water Solubility0.0384 mg/mLALOGPS
logP3.42ALOGPS
logP3.62Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)12.21Chemaxon
pKa (Strongest Basic)9.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity134.31 m3·mol-1Chemaxon
Polarizability46.7 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon