N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C25H24N4O2S — CID 78900692

About N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78900692) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• PubChem CID: 78900692
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC(C)c2cccc(NC(=O)c3ccccc3)c2)c(C)n1-c1nccs1
• InChI: InChI=1S/C25H24N4O2S/c1-16-14-22(18(3)29(16)25-26-12-13-32-25)24(31)27-17(2)20-10-7-11-21(15-20)28-23(30)19-8-5-4-6-9-19/h4-15,17H,1-3H3,(H,27,31)(H,28,30)
• InChIKey: VRIPGQOXNUZIJC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78900692) is N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC(C)c2cccc(NC(=O)c3ccccc3)c2)c(C)n1-c1nccs1.

What is the InChIKey of N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The InChIKey is VRIPGQOXNUZIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16-14-22(18(3)29(16)25-26-12-13-32-25)24(31)27-17(2)20-10-7-11-21(15-20)28-23(30)19-8-5-4-6-9-19/h4-15,17H,1-3H3,(H,27,31)(H,28,30).

What are the key properties of N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-benzamidophenyl)ethyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78900692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).