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

C28H34N4O2S — CID 5003334

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 5003334) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 5003334
• Molecular Formula: C28H34N4O2S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.24
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: Cc1ccc(-c2nc(-c3cc(C(=O)NCC4CCCO4)c(C)n3CCC3=CCCCC3)cs2)cn1
• InChI: InChI=1S/C28H34N4O2S/c1-19-10-11-22(16-29-19)28-31-25(18-35-28)26-15-24(27(33)30-17-23-9-6-14-34-23)20(2)32(26)13-12-21-7-4-3-5-8-21/h7,10-11,15-16,18,23H,3-6,8-9,12-14,17H2,1-2H3,(H,30,33)
• InChIKey: UXLDPCWXBISUKA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	6.09
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 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (CID 5003334) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

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

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is Cc1ccc(-c2nc(-c3cc(C(=O)NCC4CCCO4)c(C)n3CCC3=CCCCC3)cs2)cn1.

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

The InChIKey is UXLDPCWXBISUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-19-10-11-22(16-29-19)28-31-25(18-35-28)26-15-24(27(33)30-17-23-9-6-14-34-23)20(2)32(26)13-12-21-7-4-3-5-8-21/h7,10-11,15-16,18,23H,3-6,8-9,12-14,17H2,1-2H3,(H,30,33).

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 5003334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).