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

C29H25FN4OS — CID 20891229

IUPACN-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C29H25FN4OS/c1-20-3-2-4-23(15-20)19-36-29-33-26-13-14-31-17-27(26)34(29)18-22-5-9-24(10-6-22)28(35)32-16-21-7-11-25(30)12-8-21/h2-15,17H,16,18-19H2,1H3,(H,32,35)
InChIKeyOAYHWJWPDVJGDN-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.15
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 20891229) has the molecular formula C29H25FN4OS and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID20891229
Molecular FormulaC29H25FN4OS
Molecular Weight496.61 g/mol
Exact Mass496.17
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C29H25FN4OS/c1-20-3-2-4-23(15-20)19-36-29-33-26-13-14-31-17-27(26)34(29)18-22-5-9-24(10-6-22)28(35)32-16-21-7-11-25(30)12-8-21/h2-15,17H,16,18-19H2,1H3,(H,32,35)
InChIKeyOAYHWJWPDVJGDN-UHFFFAOYSA-N
XLogP6.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891224
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 46288321
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890588
N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid
CID 146051877
N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288304
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid
CID 20886827

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 20891229) is N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is Cc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is OAYHWJWPDVJGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4OS/c1-20-3-2-4-23(15-20)19-36-29-33-26-13-14-31-17-27(26)34(29)18-22-5-9-24(10-6-22)28(35)32-16-21-7-11-25(30)12-8-21/h2-15,17H,16,18-19H2,1H3,(H,32,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 20891229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).