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

C29H34N4O4S — CID 3856621

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 3856621) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• PubChem CID: 3856621
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCc2ccc(OC)c(OC)c2)c1C
• InChI: InChI=1S/C29H34N4O4S/c1-19-7-9-22(17-31-19)29-32-24(18-38-29)25-16-23(28(34)30-12-6-14-35-3)20(2)33(25)13-11-21-8-10-26(36-4)27(15-21)37-5/h7-10,15-18H,6,11-14H2,1-5H3,(H,30,34)
• InChIKey: MPDSELDIKZUYPV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 3856621) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCc2ccc(OC)c(OC)c2)c1C.

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

The InChIKey is MPDSELDIKZUYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-19-7-9-22(17-31-19)29-32-24(18-38-29)25-16-23(28(34)30-12-6-14-35-3)20(2)33(25)13-11-21-8-10-26(36-4)27(15-21)37-5/h7-10,15-18H,6,11-14H2,1-5H3,(H,30,34).

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 3856621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).