N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

C30H34N4OS — CID 92668545

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2)cc1
InChIInChI=1S/C30H34N4OS/c1-20-7-9-24(10-8-20)19-36-30-33-27-15-16-31-17-28(27)34(30)18-23-11-13-25(14-12-23)29(35)32-26-6-4-5-21(2)22(26)3/h7-17,21-22,26H,4-6,18-19H2,1-3H3,(H,32,35)/t21-,22+,26+/m0/s1
InChIKeyJYVMYXOVACHQMR-VVZHRXSXSA-N
MW498.70 g/mol
LogP6.63
Rot. Bonds7

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 92668545) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID92668545
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2)cc1
InChIInChI=1S/C30H34N4OS/c1-20-7-9-24(10-8-20)19-36-30-33-27-15-16-31-17-28(27)34(30)18-23-11-13-25(14-12-23)29(35)32-26-6-4-5-21(2)22(26)3/h7-17,21-22,26H,4-6,18-19H2,1-3H3,(H,32,35)/t21-,22+,26+/m0/s1
InChIKeyJYVMYXOVACHQMR-VVZHRXSXSA-N
XLogP6.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887231
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 93183828
N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 98290434
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887133
N-cyclohexyl-N-methyl-2-[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890545
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 92668545) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is Cc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2)cc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is JYVMYXOVACHQMR-VVZHRXSXSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-20-7-9-24(10-8-20)19-36-30-33-27-15-16-31-17-28(27)34(30)18-23-11-13-25(14-12-23)29(35)32-26-6-4-5-21(2)22(26)3/h7-17,21-22,26H,4-6,18-19H2,1-3H3,(H,32,35)/t21-,22+,26+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 498.70 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 92668545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).