N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide

C29H32N4OS — CID 20908336

IUPACN-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESCc1cccc(Cn2c(SCc3ccc(C(=O)NC4CCCCCC4)cc3)nc3cccnc32)c1
InChIInChI=1S/C29H32N4OS/c1-21-8-6-9-23(18-21)19-33-27-26(12-7-17-30-27)32-29(33)35-20-22-13-15-24(16-14-22)28(34)31-25-10-4-2-3-5-11-25/h6-9,12-18,25H,2-5,10-11,19-20H2,1H3,(H,31,34)
InChIKeyFMUOMMGRFQWQCG-UHFFFAOYSA-N
MW484.67 g/mol
LogP6.53
Rot. Bonds7

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

N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide (PubChem CID 20908336) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
PubChem CID20908336
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC NameN-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESCc1cccc(Cn2c(SCc3ccc(C(=O)NC4CCCCCC4)cc3)nc3cccnc32)c1
InChIInChI=1S/C29H32N4OS/c1-21-8-6-9-23(18-21)19-33-27-26(12-7-17-30-27)32-29(33)35-20-22-13-15-24(16-14-22)28(34)31-25-10-4-2-3-5-11-25/h6-9,12-18,25H,2-5,10-11,19-20H2,1H3,(H,31,34)
InChIKeyFMUOMMGRFQWQCG-UHFFFAOYSA-N
XLogP6.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 20908340
4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 20908458
3-[(3-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908577
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 93183828
N-[(5-methylfuran-2-yl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887344
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
CID 20908321
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide (CID 20908336) is N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide is Cc1cccc(Cn2c(SCc3ccc(C(=O)NC4CCCCCC4)cc3)nc3cccnc32)c1.
What is the InChIKey of N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is FMUOMMGRFQWQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-21-8-6-9-23(18-21)19-33-27-26(12-7-17-30-27)32-29(33)35-20-22-13-15-24(16-14-22)28(34)31-25-10-4-2-3-5-11-25/h6-9,12-18,25H,2-5,10-11,19-20H2,1H3,(H,31,34).
What are the key properties of N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide?
N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 484.67 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 20908336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).