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

C29H29FN4OS — CID 20887226

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1
InChIInChI=1S/C29H29FN4OS/c30-25-12-8-23(9-13-25)20-36-29-33-26-15-16-31-18-27(26)34(29)19-22-6-10-24(11-7-22)28(35)32-17-14-21-4-2-1-3-5-21/h4,6-13,15-16,18H,1-3,5,14,17,19-20H2,(H,32,35)
InChIKeyFOIWFVPTVGVWPV-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.53
Rot. Bonds9

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

N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 20887226) has the molecular formula C29H29FN4OS and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID20887226
Molecular FormulaC29H29FN4OS
Molecular Weight500.64 g/mol
Exact Mass500.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1
InChIInChI=1S/C29H29FN4OS/c30-25-12-8-23(9-13-25)20-36-29-33-26-15-16-31-18-27(26)34(29)19-22-6-10-24(11-7-22)28(35)32-17-14-21-4-2-1-3-5-21/h4,6-13,15-16,18H,1-3,5,14,17,19-20H2,(H,32,35)
InChIKeyFOIWFVPTVGVWPV-UHFFFAOYSA-N
XLogP6.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.53
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-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20887287
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288313
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50764056
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50764050
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 46288321
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-fluorophenyl)benzamide
CID 46288207

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 20887226) is N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is O=C(NCCC1=CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is FOIWFVPTVGVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4OS/c30-25-12-8-23(9-13-25)20-36-29-33-26-15-16-31-18-27(26)34(29)19-22-6-10-24(11-7-22)28(35)32-17-14-21-4-2-1-3-5-21/h4,6-13,15-16,18H,1-3,5,14,17,19-20H2,(H,32,35).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 6.53, 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-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 20887226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).