3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C35H39N5O5S — CID 5078277

About 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 5078277) has the molecular formula C35H39N5O5S and a molecular weight of 641.79 g/mol. Its IUPAC name is 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 5078277
• Molecular Formula: C35H39N5O5S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.27
• IUPAC Name: 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1
• InChI: InChI=1S/C35H39N5O5S/c1-43-27-11-8-25(9-12-27)21-38(17-14-24-10-13-31(44-2)32(20-24)45-3)22-33-36-29(23-46-33)34(41)39-18-15-26(16-19-39)40-30-7-5-4-6-28(30)37-35(40)42/h4-13,20,23,26H,14-19,21-22H2,1-3H3,(H,37,42)
• InChIKey: LFALIMKEIBXUPT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 101.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 5078277) is 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cs2)cc1.

What is the InChIKey of 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is LFALIMKEIBXUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5S/c1-43-27-11-8-25(9-12-27)21-38(17-14-24-10-13-31(44-2)32(20-24)45-3)22-33-36-29(23-46-33)34(41)39-18-15-26(16-19-39)40-30-7-5-4-6-28(30)37-35(40)42/h4-13,20,23,26H,14-19,21-22H2,1-3H3,(H,37,42).

What are the key properties of 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 641.79 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 5078277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).