6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C25H28BrN5O2S — CID 78418327

IUPAC6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H28BrN5O2S/c26-19-8-9-21-20(15-19)24(33)31(25(34)28-21)16-17-4-6-18(7-5-17)23(32)30-13-11-29(12-14-30)22-3-1-2-10-27-22/h1-7,10,19-21H,8-9,11-16H2,(H,28,34)
InChIKeyANDNIESURUOGLF-UHFFFAOYSA-N
MW542.50 g/mol
LogP3.19
Rot. Bonds4

About 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78418327) has the molecular formula C25H28BrN5O2S and a molecular weight of 542.50 g/mol. Its IUPAC name is 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID78418327
Molecular FormulaC25H28BrN5O2S
Molecular Weight542.50 g/mol
Exact Mass541.11
IUPAC Name6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H28BrN5O2S/c26-19-8-9-21-20(15-19)24(33)31(25(34)28-21)16-17-4-6-18(7-5-17)23(32)30-13-11-29(12-14-30)22-3-1-2-10-27-22/h1-7,10,19-21H,8-9,11-16H2,(H,28,34)
InChIKeyANDNIESURUOGLF-UHFFFAOYSA-N
XLogP3.19
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-morpholin-4-yl-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 75189627
6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78356639
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78314840
(5R)-3-benzyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 124861250
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6619096
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46355301
1-[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)furan-2-yl]methyl]pyridin-2-one
CID 134024324
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7974830
[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109170652

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78418327) is 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is ANDNIESURUOGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O2S/c26-19-8-9-21-20(15-19)24(33)31(25(34)28-21)16-17-4-6-18(7-5-17)23(32)30-13-11-29(12-14-30)22-3-1-2-10-27-22/h1-7,10,19-21H,8-9,11-16H2,(H,28,34).
What are the key properties of 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 542.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78418327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).