N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide

C30H32N4OS — CID 20908444

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
SMILESCc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H32N4OS/c1-22-9-11-25(12-10-22)21-36-30-33-27-8-5-18-31-28(27)34(30)20-24-13-15-26(16-14-24)29(35)32-19-17-23-6-3-2-4-7-23/h5-6,8-16,18H,2-4,7,17,19-21H2,1H3,(H,32,35)
InChIKeyBDCWNFAGUNMRFI-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.70
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide (PubChem CID 20908444) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
PubChem CID20908444
Molecular FormulaC30H32N4OS
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
SMILESCc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H32N4OS/c1-22-9-11-25(12-10-22)21-36-30-33-27-8-5-18-31-28(27)34(30)20-24-13-15-26(16-14-24)29(35)32-19-17-23-6-3-2-4-7-23/h5-6,8-16,18H,2-4,7,17,19-21H2,1H3,(H,32,35)
InChIKeyBDCWNFAGUNMRFI-UHFFFAOYSA-N
XLogP6.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20887287
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-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20908336
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 93183828
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39082781
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 20908458
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20908434
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067637

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide (CID 20908444) is N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide is Cc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
The InChIKey is BDCWNFAGUNMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-22-9-11-25(12-10-22)21-36-30-33-27-8-5-18-31-28(27)34(30)20-24-13-15-26(16-14-24)29(35)32-19-17-23-6-3-2-4-7-23/h5-6,8-16,18H,2-4,7,17,19-21H2,1H3,(H,32,35).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide has a molecular weight of 496.68 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 20908444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).