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

C28H24BrClN4O2S2 — CID 3934575

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

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 3934575) has the molecular formula C28H24BrClN4O2S2 and a molecular weight of 628.02 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3934575
• Molecular Formula: C28H24BrClN4O2S2
• Molecular Weight: 628.02 g/mol
• Exact Mass: 626.02
• IUPAC Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C28H24BrClN4O2S2/c29-21-5-1-20(2-6-21)27(36)34-15-13-33(14-16-34)24-11-9-23(10-12-24)31-26(35)18-38-28-32-25(17-37-28)19-3-7-22(30)8-4-19/h1-12,17H,13-16,18H2,(H,31,35)
• InChIKey: UZVJJDYIZPIESZ-UHFFFAOYSA-N
• XLogP: 6.92
• 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	628.02
LogP ≤ 5	6.92
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 N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 3934575) is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.

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

The InChIKey is UZVJJDYIZPIESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN4O2S2/c29-21-5-1-20(2-6-21)27(36)34-15-13-33(14-16-34)24-11-9-23(10-12-24)31-26(35)18-38-28-32-25(17-37-28)19-3-7-22(30)8-4-19/h1-12,17H,13-16,18H2,(H,31,35).

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

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 628.02 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3934575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).