4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine

C38H41N3O4S2 — CID 18813228

About 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 18813228) has the molecular formula C38H41N3O4S2 and a molecular weight of 667.90 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 18813228
• Molecular Formula: C38H41N3O4S2
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.25
• IUPAC Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(CCn2c(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)cs/c2=N\c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C38H41N3O4S2/c1-28-9-14-33(15-10-28)39-38-41(24-21-30-11-18-36(44-2)37(26-30)45-3)35(27-46-38)32-12-16-34(17-13-32)47(42,43)40-22-19-31(20-23-40)25-29-7-5-4-6-8-29/h4-18,26-27,31H,19-25H2,1-3H3/b39-38-
• InChIKey: WESSBXCIMJVVFC-OKULSNQLSA-N
• XLogP: 7.66
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine (CID 18813228) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)cs/c2=N\c2ccc(C)cc2)cc1OC.

What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine?

The InChIKey is WESSBXCIMJVVFC-OKULSNQLSA-N. The full InChI is InChI=1S/C38H41N3O4S2/c1-28-9-14-33(15-10-28)39-38-41(24-21-30-11-18-36(44-2)37(26-30)45-3)35(27-46-38)32-12-16-34(17-13-32)47(42,43)40-22-19-31(20-23-40)25-29-7-5-4-6-8-29/h4-18,26-27,31H,19-25H2,1-3H3/b39-38-.

What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine?

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 667.90 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18813228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).