1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C29H30BrN5O3S — CID 3923377

About 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 3923377) has the molecular formula C29H30BrN5O3S and a molecular weight of 608.56 g/mol. Its IUPAC name is 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 3923377
• Molecular Formula: C29H30BrN5O3S
• Molecular Weight: 608.56 g/mol
• Exact Mass: 607.13
• IUPAC Name: 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)c4cccc(Br)c4)C(C)C3)nnc2-c2ccco2)cc1
• InChI: InChI=1S/C29H30BrN5O3S/c1-20-10-12-24(13-11-20)35-27(25-8-4-16-38-25)31-32-29(35)39-17-5-9-26(36)33-14-15-34(21(2)19-33)28(37)22-6-3-7-23(30)18-22/h3-4,6-8,10-13,16,18,21H,5,9,14-15,17,19H2,1-2H3
• InChIKey: VUIPZACBQYRPHD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 84.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 3923377) is 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)c4cccc(Br)c4)C(C)C3)nnc2-c2ccco2)cc1.

What is the InChIKey of 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is VUIPZACBQYRPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O3S/c1-20-10-12-24(13-11-20)35-27(25-8-4-16-38-25)31-32-29(35)39-17-5-9-26(36)33-14-15-34(21(2)19-33)28(37)22-6-3-7-23(30)18-22/h3-4,6-8,10-13,16,18,21H,5,9,14-15,17,19H2,1-2H3.

What are the key properties of 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 608.56 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 3923377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).