5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide

C27H28N4O2S — CID 3611364

About 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide (PubChem CID 3611364) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide
• PubChem CID: 3611364
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide
• SMILES: C=CCNC(=O)c1cc(-c2csc(-c3ccnc(CC)c3)n2)n(Cc2ccc(OC)cc2)c1C
• InChI: InChI=1S/C27H28N4O2S/c1-5-12-29-26(32)23-15-25(31(18(23)3)16-19-7-9-22(33-4)10-8-19)24-17-34-27(30-24)20-11-13-28-21(6-2)14-20/h5,7-11,13-15,17H,1,6,12,16H2,2-4H3,(H,29,32)
• InChIKey: SGNIRHYVUSJLIR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide (CID 3611364) is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide is C=CCNC(=O)c1cc(-c2csc(-c3ccnc(CC)c3)n2)n(Cc2ccc(OC)cc2)c1C.

What is the InChIKey of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide?

The InChIKey is SGNIRHYVUSJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-5-12-29-26(32)23-15-25(31(18(23)3)16-19-7-9-22(33-4)10-8-19)24-17-34-27(30-24)20-11-13-28-21(6-2)14-20/h5,7-11,13-15,17H,1,6,12,16H2,2-4H3,(H,29,32).

What are the key properties of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide?

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide is sourced from PubChem (CID 3611364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).