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

C29H25ClN4OS — CID 20887104

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

N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (PubChem CID 20887104) has the molecular formula C29H25ClN4OS and a molecular weight of 513.07 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 20887104
• Molecular Formula: C29H25ClN4OS
• Molecular Weight: 513.07 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
• SMILES: Cc1ccccc1Cn1c(SCc2ccc(C(=O)NCc3ccccc3Cl)cc2)nc2ccncc21
• InChI: InChI=1S/C29H25ClN4OS/c1-20-6-2-3-8-24(20)18-34-27-17-31-15-14-26(27)33-29(34)36-19-21-10-12-22(13-11-21)28(35)32-16-23-7-4-5-9-25(23)30/h2-15,17H,16,18-19H2,1H3,(H,32,35)
• InChIKey: JJWIFAWLSJTRLB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.07
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (CID 20887104) is N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is Cc1ccccc1Cn1c(SCc2ccc(C(=O)NCc3ccccc3Cl)cc2)nc2ccncc21.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is JJWIFAWLSJTRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4OS/c1-20-6-2-3-8-24(20)18-34-27-17-31-15-14-26(27)33-29(34)36-19-21-10-12-22(13-11-21)28(35)32-16-23-7-4-5-9-25(23)30/h2-15,17H,16,18-19H2,1H3,(H,32,35).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 513.07 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 20887104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).