4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine

C30H31N3O2S2 — CID 5120641

About 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 5120641) has the molecular formula C30H31N3O2S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
• PubChem CID: 5120641
• Molecular Formula: C30H31N3O2S2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.19
• IUPAC Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
• SMILES: C=CCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1
• InChI: InChI=1S/C30H31N3O2S2/c1-2-19-33-29(23-36-30(33)31-27-11-7-4-8-12-27)26-13-15-28(16-14-26)37(34,35)32-20-17-25(18-21-32)22-24-9-5-3-6-10-24/h2-16,23,25H,1,17-22H2/b31-30-
• InChIKey: NZVOHTATDRYKGB-KTMFPKCZSA-N
• XLogP: 6.28
• TPSA: 54.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?

The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine (CID 5120641) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?

The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1.

What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?

The InChIKey is NZVOHTATDRYKGB-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H31N3O2S2/c1-2-19-33-29(23-36-30(33)31-27-11-7-4-8-12-27)26-13-15-28(16-14-26)37(34,35)32-20-17-25(18-21-32)22-24-9-5-3-6-10-24/h2-16,23,25H,1,17-22H2/b31-30-.

What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 529.73 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 5120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).