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

C30H34N4OS — CID 93183828

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(Cn2c(SCc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc3)nc3cccnc32)cc1
InChIInChI=1S/C30H34N4OS/c1-20-9-11-23(12-10-20)18-34-28-27(8-5-17-31-28)33-30(34)36-19-24-13-15-25(16-14-24)29(35)32-26-7-4-6-21(2)22(26)3/h5,8-17,21-22,26H,4,6-7,18-19H2,1-3H3,(H,32,35)/t21-,22-,26+/m0/s1
InChIKeyBZERLMLNWGKZIC-AOJNWGRGSA-N
MW498.70 g/mol
LogP6.63
Rot. Bonds7

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

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide (PubChem CID 93183828) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
PubChem CID93183828
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(Cn2c(SCc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc3)nc3cccnc32)cc1
InChIInChI=1S/C30H34N4OS/c1-20-9-11-23(12-10-20)18-34-28-27(8-5-17-31-28)33-30(34)36-19-24-13-15-25(16-14-24)29(35)32-26-7-4-6-21(2)22(26)3/h5,8-17,21-22,26H,4,6-7,18-19H2,1-3H3,(H,32,35)/t21-,22-,26+/m0/s1
InChIKeyBZERLMLNWGKZIC-AOJNWGRGSA-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-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 92668545
N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20908336
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887231
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 20908458
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141
3-[(3-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908577
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
CID 146051882
4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 20908340

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide (CID 93183828) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide is Cc1ccc(Cn2c(SCc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc3)nc3cccnc32)cc1.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is BZERLMLNWGKZIC-AOJNWGRGSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-20-9-11-23(12-10-20)18-34-28-27(8-5-17-31-28)33-30(34)36-19-24-13-15-25(16-14-24)29(35)32-26-7-4-6-21(2)22(26)3/h5,8-17,21-22,26H,4,6-7,18-19H2,1-3H3,(H,32,35)/t21-,22-,26+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]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,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 93183828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).