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

C27H32N4O2S — CID 58740157

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

N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide (PubChem CID 58740157) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide
• PubChem CID: 58740157
• Molecular Formula: C27H32N4O2S
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.22
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide
• SMILES: Cc1ccc(-c2nc(-c3cc(C(=O)NCCC4=CCCCC4)c(C)n3C3CCCO3)cs2)cn1
• InChI: InChI=1S/C27H32N4O2S/c1-18-10-11-21(16-29-18)27-30-23(17-34-27)24-15-22(19(2)31(24)25-9-6-14-33-25)26(32)28-13-12-20-7-4-3-5-8-20/h7,10-11,15-17,25H,3-6,8-9,12-14H2,1-2H3,(H,28,32)
• InChIKey: OVPQCVOCUSSVTC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	6.22
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 N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide (CID 58740157) is N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide is Cc1ccc(-c2nc(-c3cc(C(=O)NCCC4=CCCCC4)c(C)n3C3CCCO3)cs2)cn1.

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

The InChIKey is OVPQCVOCUSSVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-18-10-11-21(16-29-18)27-30-23(17-34-27)24-15-22(19(2)31(24)25-9-6-14-33-25)26(32)28-13-12-20-7-4-3-5-8-20/h7,10-11,15-17,25H,3-6,8-9,12-14H2,1-2H3,(H,28,32).

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

N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 58740157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).