N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide

C27H33N3O3S — CID 92714995

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(CN3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)cc3ccccc32)cc1
InChIInChI=1S/C27H33N3O3S/c1-20-6-8-21(9-7-20)17-30-25(16-23-4-2-3-5-26(23)30)18-29-13-10-22(11-14-29)27(31)28-24-12-15-34(32,33)19-24/h2-9,16,22,24H,10-15,17-19H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyCOIHHHMWFIAQTA-DEOSSOPVSA-N
MW479.65 g/mol
LogP3.51
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 92714995) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
PubChem CID92714995
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(CN3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)cc3ccccc32)cc1
InChIInChI=1S/C27H33N3O3S/c1-20-6-8-21(9-7-20)17-30-25(16-23-4-2-3-5-26(23)30)18-29-13-10-22(11-14-29)27(31)28-24-12-15-34(32,33)19-24/h2-9,16,22,24H,10-15,17-19H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyCOIHHHMWFIAQTA-DEOSSOPVSA-N
XLogP3.51
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585883
N-[(4-chlorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585885
N-[(2-fluorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585914
N-[(2-ethoxyphenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585915
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 129427303
N-[(3-chlorophenyl)methyl]-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807625
N-butyl-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807674
1-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 50807763
N-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807608
N-[2-(azepan-1-yl)ethyl]-1-[(1-benzylindol-2-yl)methyl]piperidine-4-carboxamide
CID 50807588
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 50807728
N-[[4-(dimethylamino)phenyl]methyl]-1-[[1-[(3-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 50807745

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide (CID 92714995) is N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide is Cc1ccc(Cn2c(CN3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)cc3ccccc32)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is COIHHHMWFIAQTA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-20-6-8-21(9-7-20)17-30-25(16-23-4-2-3-5-26(23)30)18-29-13-10-22(11-14-29)27(31)28-24-12-15-34(32,33)19-24/h2-9,16,22,24H,10-15,17-19H2,1H3,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 92714995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).