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

C25H28N4O2S2 — CID 3746651

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

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3746651) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 3746651
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: CCc1cc(-c2nc(-c3cc(C(=O)NCCCOC)c(C)n3Cc3cccs3)cs2)ccn1
• InChI: InChI=1S/C25H28N4O2S2/c1-4-19-13-18(8-10-26-19)25-28-22(16-33-25)23-14-21(24(30)27-9-6-11-31-3)17(2)29(23)15-20-7-5-12-32-20/h5,7-8,10,12-14,16H,4,6,9,11,15H2,1-3H3,(H,27,30)
• InChIKey: BXFXSNRAZVPPFQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.42
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 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 3746651) is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCc1cc(-c2nc(-c3cc(C(=O)NCCCOC)c(C)n3Cc3cccs3)cs2)ccn1.

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

The InChIKey is BXFXSNRAZVPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-4-19-13-18(8-10-26-19)25-28-22(16-33-25)23-14-21(24(30)27-9-6-11-31-3)17(2)29(23)15-20-7-5-12-32-20/h5,7-8,10,12-14,16H,4,6,9,11,15H2,1-3H3,(H,27,30).

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

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3746651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).