4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine

C28H27ClN4O2S2 — CID 6048757

About 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 6048757) has the molecular formula C28H27ClN4O2S2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 6048757
• Molecular Formula: C28H27ClN4O2S2
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
• SMILES: O=S(=O)(c1ccc(-c2csc(N/N=C\c3cccc(Cl)c3)n2)cc1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H27ClN4O2S2/c29-25-8-4-7-23(18-25)19-30-32-28-31-27(20-36-28)24-9-11-26(12-10-24)37(34,35)33-15-13-22(14-16-33)17-21-5-2-1-3-6-21/h1-12,18-20,22H,13-17H2,(H,31,32)/b30-19-
• InChIKey: XHTLVMLLAHPSJH-FSGOGVSDSA-N
• XLogP: 6.55
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine (CID 6048757) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine is O=S(=O)(c1ccc(-c2csc(N/N=C\c3cccc(Cl)c3)n2)cc1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is XHTLVMLLAHPSJH-FSGOGVSDSA-N. The full InChI is InChI=1S/C28H27ClN4O2S2/c29-25-8-4-7-23(18-25)19-30-32-28-31-27(20-36-28)24-9-11-26(12-10-24)37(34,35)33-15-13-22(14-16-33)17-21-5-2-1-3-6-21/h1-12,18-20,22H,13-17H2,(H,31,32)/b30-19-.

What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine?

4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 551.14 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 6048757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).