N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C27H26BrN7O2S — CID 4212380

About N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4212380) has the molecular formula C27H26BrN7O2S and a molecular weight of 592.52 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
• PubChem CID: 4212380
• Molecular Formula: C27H26BrN7O2S
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.11
• IUPAC Name: N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
• SMILES: Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)cc2)cc1
• InChI: InChI=1S/C27H26BrN7O2S/c1-19-2-10-24(11-3-19)35-27(30-31-32-35)38-18-25(36)29-22-8-12-23(13-9-22)33-14-16-34(17-15-33)26(37)20-4-6-21(28)7-5-20/h2-13H,14-18H2,1H3,(H,29,36)
• InChIKey: XQZJHKMAJFGJPI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

The IUPAC name of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4212380) is N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

The canonical SMILES for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)cc2)cc1.

What is the InChIKey of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

The InChIKey is XQZJHKMAJFGJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN7O2S/c1-19-2-10-24(11-3-19)35-27(30-31-32-35)38-18-25(36)29-22-8-12-23(13-9-22)33-14-16-34(17-15-33)26(37)20-4-6-21(28)7-5-20/h2-13H,14-18H2,1H3,(H,29,36).

What are the key properties of N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 592.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4212380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).