1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C29H29Cl2N3O2S — CID 58740241

About 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 58740241) has the molecular formula C29H29Cl2N3O2S and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 58740241
• Molecular Formula: C29H29Cl2N3O2S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: COc1ccc(-c2nc(-c3cc(C(=O)Nc4ccc(Cl)c(Cl)c4)c(C)n3CC3CCCCC3)cs2)cc1
• InChI: InChI=1S/C29H29Cl2N3O2S/c1-18-23(28(35)32-21-10-13-24(30)25(31)14-21)15-27(34(18)16-19-6-4-3-5-7-19)26-17-37-29(33-26)20-8-11-22(36-2)12-9-20/h8-15,17,19H,3-7,16H2,1-2H3,(H,32,35)
• InChIKey: GEEBNZHGFCEHGN-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 58740241) is 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is COc1ccc(-c2nc(-c3cc(C(=O)Nc4ccc(Cl)c(Cl)c4)c(C)n3CC3CCCCC3)cs2)cc1.

What is the InChIKey of 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The InChIKey is GEEBNZHGFCEHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O2S/c1-18-23(28(35)32-21-10-13-24(30)25(31)14-21)15-27(34(18)16-19-6-4-3-5-7-19)26-17-37-29(33-26)20-8-11-22(36-2)12-9-20/h8-15,17,19H,3-7,16H2,1-2H3,(H,32,35).

What are the key properties of 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 554.54 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58740241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).