3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C24H31BrN4O3S — CID 78418331

About 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78418331) has the molecular formula C24H31BrN4O3S and a molecular weight of 535.51 g/mol. Its IUPAC name is 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
• PubChem CID: 78418331
• Molecular Formula: C24H31BrN4O3S
• Molecular Weight: 535.51 g/mol
• Exact Mass: 534.13
• IUPAC Name: 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)CCCN3C(=O)C4CC(Br)CCC4NC3=S)CC2)cc1
• InChI: InChI=1S/C24H31BrN4O3S/c1-16(30)17-4-7-19(8-5-17)27-11-13-28(14-12-27)22(31)3-2-10-29-23(32)20-15-18(25)6-9-21(20)26-24(29)33/h4-5,7-8,18,20-21H,2-3,6,9-15H2,1H3,(H,26,33)
• InChIKey: UBSOHTKIPODPIW-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

The IUPAC name of 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78418331) is 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

What is the SMILES notation for 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

The canonical SMILES for 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is CC(=O)c1ccc(N2CCN(C(=O)CCCN3C(=O)C4CC(Br)CCC4NC3=S)CC2)cc1.

What is the InChIKey of 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

The InChIKey is UBSOHTKIPODPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O3S/c1-16(30)17-4-7-19(8-5-17)27-11-13-28(14-12-27)22(31)3-2-10-29-23(32)20-15-18(25)6-9-21(20)26-24(29)33/h4-5,7-8,18,20-21H,2-3,6,9-15H2,1H3,(H,26,33).

What are the key properties of 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 535.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78418331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).