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

C29H27BrN4O2S2 — CID 3965707

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

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3965707) has the molecular formula C29H27BrN4O2S2 and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 3965707
• Molecular Formula: C29H27BrN4O2S2
• Molecular Weight: 607.60 g/mol
• Exact Mass: 606.08
• IUPAC Name: 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nc(-c5ccc(Br)cc5)cs4)cc3)CC2)cc1
• InChI: InChI=1S/C29H27BrN4O2S2/c1-20-2-4-22(5-3-20)28(36)34-16-14-33(15-17-34)25-12-10-24(11-13-25)31-27(35)19-38-29-32-26(18-37-29)21-6-8-23(30)9-7-21/h2-13,18H,14-17,19H2,1H3,(H,31,35)
• InChIKey: LMVMTOFIXHISIV-UHFFFAOYSA-N
• XLogP: 6.57
• 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	607.60
LogP ≤ 5	6.57
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-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 3965707) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nc(-c5ccc(Br)cc5)cs4)cc3)CC2)cc1.

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

The InChIKey is LMVMTOFIXHISIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O2S2/c1-20-2-4-22(5-3-20)28(36)34-16-14-33(15-17-34)25-12-10-24(11-13-25)31-27(35)19-38-29-32-26(18-37-29)21-6-8-23(30)9-7-21/h2-13,18H,14-17,19H2,1H3,(H,31,35).

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

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 607.60 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3965707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).