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

C25H30ClN3O2S — CID 3834283

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

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3834283) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 3834283
• Molecular Formula: C25H30ClN3O2S
• Molecular Weight: 472.05 g/mol
• Exact Mass: 471.17
• IUPAC Name: 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
• SMILES: COCCn1c(-c2csc(-c3ccccc3Cl)n2)cc(C(=O)NCC2CCCCC2)c1C
• InChI: InChI=1S/C25H30ClN3O2S/c1-17-20(24(30)27-15-18-8-4-3-5-9-18)14-23(29(17)12-13-31-2)22-16-32-25(28-22)19-10-6-7-11-21(19)26/h6-7,10-11,14,16,18H,3-5,8-9,12-13,15H2,1-2H3,(H,27,30)
• InChIKey: KJJRIKXRSOLYBC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.05
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide (CID 3834283) is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide is COCCn1c(-c2csc(-c3ccccc3Cl)n2)cc(C(=O)NCC2CCCCC2)c1C.

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

The InChIKey is KJJRIKXRSOLYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-17-20(24(30)27-15-18-8-4-3-5-9-18)14-23(29(17)12-13-31-2)22-16-32-25(28-22)19-10-6-7-11-21(19)26/h6-7,10-11,14,16,18H,3-5,8-9,12-13,15H2,1-2H3,(H,27,30).

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

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 472.05 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3834283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).