4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C32H30N4O2S — CID 98290434

About 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 98290434) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
• PubChem CID: 98290434
• Molecular Formula: C32H30N4O2S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
• SMILES: COc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C32H30N4O2S/c1-38-26-15-11-23(12-16-26)21-39-32-35-29-17-18-33-19-30(29)36(32)20-22-9-13-25(14-10-22)31(37)34-28-8-4-6-24-5-2-3-7-27(24)28/h2-3,5,7,9-19,28H,4,6,8,20-21H2,1H3,(H,34,37)/t28-/m1/s1
• InChIKey: SDMSKYYSHBYLRU-MUUNZHRXSA-N
• XLogP: 6.59
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The IUPAC name of 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 98290434) is 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

What is the SMILES notation for 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The canonical SMILES for 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is COc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1.

What is the InChIKey of 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The InChIKey is SDMSKYYSHBYLRU-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H30N4O2S/c1-38-26-15-11-23(12-16-26)21-39-32-35-29-17-18-33-19-30(29)36(32)20-22-9-13-25(14-10-22)31(37)34-28-8-4-6-24-5-2-3-7-27(24)28/h2-3,5,7,9-19,28H,4,6,8,20-21H2,1H3,(H,34,37)/t28-/m1/s1.

What are the key properties of 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 534.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 98290434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).