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

C35H33ClN4O6S — CID 43819868

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

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 43819868) has the molecular formula C35H33ClN4O6S and a molecular weight of 673.19 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
• PubChem CID: 43819868
• Molecular Formula: C35H33ClN4O6S
• Molecular Weight: 673.19 g/mol
• Exact Mass: 672.18
• IUPAC Name: 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCCC2)c(OC)c1
• InChI: InChI=1S/C35H33ClN4O6S/c1-45-24-14-15-26(29(18-24)46-2)38-34(44)35(16-6-3-7-17-35)40(19-30-37-27(21-47-30)22-10-12-23(36)13-11-22)31(41)20-39-28-9-5-4-8-25(28)32(42)33(39)43/h4-5,8-15,18,21H,3,6-7,16-17,19-20H2,1-2H3,(H,38,44)
• InChIKey: BIBIUHZXBPTECC-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.19
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (CID 43819868) is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCCC2)c(OC)c1.

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

The InChIKey is BIBIUHZXBPTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O6S/c1-45-24-14-15-26(29(18-24)46-2)38-34(44)35(16-6-3-7-17-35)40(19-30-37-27(21-47-30)22-10-12-23(36)13-11-22)31(41)20-39-28-9-5-4-8-25(28)32(42)33(39)43/h4-5,8-15,18,21H,3,6-7,16-17,19-20H2,1-2H3,(H,38,44).

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

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 673.19 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 43819868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).