[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone

C25H21ClFN3O2S2 — CID 144699568

About [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone (PubChem CID 144699568) has the molecular formula C25H21ClFN3O2S2 and a molecular weight of 514.05 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
• PubChem CID: 144699568
• Molecular Formula: C25H21ClFN3O2S2
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.07
• IUPAC Name: [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
• SMILES: O=C(c1ccc(NSc2cc(F)cc3scnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
• InChI: InChI=1S/C25H21ClFN3O2S2/c26-20-4-2-1-3-19(20)25(32)9-11-30(12-10-25)24(31)16-5-7-18(8-6-16)29-34-22-14-17(27)13-21-23(22)28-15-33-21/h1-8,13-15,29,32H,9-12H2
• InChIKey: LCLHUKIRFLPGKB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone?

The IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone (CID 144699568) is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone.

What is the SMILES notation for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone?

The canonical SMILES for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone is O=C(c1ccc(NSc2cc(F)cc3scnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1.

What is the InChIKey of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone?

The InChIKey is LCLHUKIRFLPGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S2/c26-20-4-2-1-3-19(20)25(32)9-11-30(12-10-25)24(31)16-5-7-18(8-6-16)29-34-22-14-17(27)13-21-23(22)28-15-33-21/h1-8,13-15,29,32H,9-12H2.

What are the key properties of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone?

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone has a molecular weight of 514.05 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone is sourced from PubChem (CID 144699568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).