N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

C25H25N5O2S — CID 55791811

About N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 55791811) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
• PubChem CID: 55791811
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
• SMILES: CC(=O)NC(C)c1ccc(-c2csc(NC(=O)c3cc(C)n(-c4ccccn4)c3C)n2)cc1
• InChI: InChI=1S/C25H25N5O2S/c1-15-13-21(17(3)30(15)23-7-5-6-12-26-23)24(32)29-25-28-22(14-33-25)20-10-8-19(9-11-20)16(2)27-18(4)31/h5-14,16H,1-4H3,(H,27,31)(H,28,29,32)
• InChIKey: JSVKDDCDNURLSX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?

The IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (CID 55791811) is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?

The canonical SMILES for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is CC(=O)NC(C)c1ccc(-c2csc(NC(=O)c3cc(C)n(-c4ccccn4)c3C)n2)cc1.

What is the InChIKey of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?

The InChIKey is JSVKDDCDNURLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-13-21(17(3)30(15)23-7-5-6-12-26-23)24(32)29-25-28-22(14-33-25)20-10-8-19(9-11-20)16(2)27-18(4)31/h5-14,16H,1-4H3,(H,27,31)(H,28,29,32).

What are the key properties of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 55791811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).