2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide

C28H24ClFN4O2S2 — CID 3551114

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3551114) has the molecular formula C28H24ClFN4O2S2 and a molecular weight of 567.11 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 3551114
• Molecular Formula: C28H24ClFN4O2S2
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1
• InChI: InChI=1S/C28H24ClFN4O2S2/c29-20-7-5-19(6-8-20)25-17-37-28(32-25)38-18-26(35)31-21-9-11-22(12-10-21)33-13-15-34(16-14-33)27(36)23-3-1-2-4-24(23)30/h1-12,17H,13-16,18H2,(H,31,35)
• InChIKey: VSBOGDCKTJNHCR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (CID 3551114) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is VSBOGDCKTJNHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2S2/c29-20-7-5-19(6-8-20)25-17-37-28(32-25)38-18-26(35)31-21-9-11-22(12-10-21)33-13-15-34(16-14-33)27(36)23-3-1-2-4-24(23)30/h1-12,17H,13-16,18H2,(H,31,35).

What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 567.11 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3551114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).