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

C32H37N3O2S2 — CID 5229088

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

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine (PubChem CID 5229088) has the molecular formula C32H37N3O2S2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
• PubChem CID: 5229088
• Molecular Formula: C32H37N3O2S2
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.23
• IUPAC Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
• SMILES: CCCCCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1
• InChI: InChI=1S/C32H37N3O2S2/c1-2-3-10-21-35-31(25-38-32(35)33-29-13-8-5-9-14-29)28-15-17-30(18-16-28)39(36,37)34-22-19-27(20-23-34)24-26-11-6-4-7-12-26/h4-9,11-18,25,27H,2-3,10,19-24H2,1H3/b33-32-
• InChIKey: DDCLHLJPJUIEKA-KARKAFJISA-N
• XLogP: 7.28
• TPSA: 54.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	7.28
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine (CID 5229088) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine is CCCCCn1c(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cs/c1=N\c1ccccc1.

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

The InChIKey is DDCLHLJPJUIEKA-KARKAFJISA-N. The full InChI is InChI=1S/C32H37N3O2S2/c1-2-3-10-21-35-31(25-38-32(35)33-29-13-8-5-9-14-29)28-15-17-30(18-16-28)39(36,37)34-22-19-27(20-23-34)24-26-11-6-4-7-12-26/h4-9,11-18,25,27H,2-3,10,19-24H2,1H3/b33-32-.

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

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 559.80 g/mol, XLogP of 7.28, 10 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]-3-pentyl-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 5229088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).