1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide

C32H31ClN6O4S — CID 43820507

About 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide

1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide (PubChem CID 43820507) has the molecular formula C32H31ClN6O4S and a molecular weight of 631.16 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide
• PubChem CID: 43820507
• Molecular Formula: C32H31ClN6O4S
• Molecular Weight: 631.16 g/mol
• Exact Mass: 630.18
• IUPAC Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cn3nnc4ccccc43)CCCC2)c(OC)c1
• InChI: InChI=1S/C32H31ClN6O4S/c1-42-23-13-14-25(28(17-23)43-2)35-31(41)32(15-5-6-16-32)38(30(40)19-39-27-8-4-3-7-24(27)36-37-39)18-29-34-26(20-44-29)21-9-11-22(33)12-10-21/h3-4,7-14,17,20H,5-6,15-16,18-19H2,1-2H3,(H,35,41)
• InChIKey: DMLJDMOMPYPMBU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.16
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide (CID 43820507) is 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cn3nnc4ccccc43)CCCC2)c(OC)c1.

What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

The InChIKey is DMLJDMOMPYPMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O4S/c1-42-23-13-14-25(28(17-23)43-2)35-31(41)32(15-5-6-16-32)38(30(40)19-39-27-8-4-3-7-24(27)36-37-39)18-29-34-26(20-44-29)21-9-11-22(33)12-10-21/h3-4,7-14,17,20H,5-6,15-16,18-19H2,1-2H3,(H,35,41).

What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide has a molecular weight of 631.16 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 43820507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).