N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide

C28H40N4O2S — CID 3865134

About N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide

N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3865134) has the molecular formula C28H40N4O2S and a molecular weight of 496.72 g/mol. Its IUPAC name is N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 3865134
• Molecular Formula: C28H40N4O2S
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.29
• IUPAC Name: N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
• SMILES: CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccnc(CC)c3)n2)n(CCCOC)c1C
• InChI: InChI=1S/C28H40N4O2S/c1-6-9-11-21(7-2)18-30-27(33)24-17-26(32(20(24)4)14-10-15-34-5)25-19-35-28(31-25)22-12-13-29-23(8-3)16-22/h12-13,16-17,19,21H,6-11,14-15,18H2,1-5H3,(H,30,33)
• InChIKey: NDXXAFCHWVVPOX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide (CID 3865134) is N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3ccnc(CC)c3)n2)n(CCCOC)c1C.

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

The InChIKey is NDXXAFCHWVVPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2S/c1-6-9-11-21(7-2)18-30-27(33)24-17-26(32(20(24)4)14-10-15-34-5)25-19-35-28(31-25)22-12-13-29-23(8-3)16-22/h12-13,16-17,19,21H,6-11,14-15,18H2,1-5H3,(H,30,33).

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

N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 496.72 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3865134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).