1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C27H30N4O3S — CID 3357911

About 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 3357911) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• PubChem CID: 3357911
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• SMILES: COCCCNC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(Cc2ccc(OC)cc2)c1C
• InChI: InChI=1S/C27H30N4O3S/c1-18-6-9-21(15-29-18)27-30-24(17-35-27)25-14-23(26(32)28-12-5-13-33-3)19(2)31(25)16-20-7-10-22(34-4)11-8-20/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,28,32)
• InChIKey: CBMIQZALSWOLHA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 3357911) is 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is COCCCNC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(Cc2ccc(OC)cc2)c1C.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The InChIKey is CBMIQZALSWOLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18-6-9-21(15-29-18)27-30-24(17-35-27)25-14-23(26(32)28-12-5-13-33-3)19(2)31(25)16-20-7-10-22(34-4)11-8-20/h6-11,14-15,17H,5,12-13,16H2,1-4H3,(H,28,32).

What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 3357911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).