3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one

C25H21ClN4O2S — CID 78327053

IUPAC3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(c1ccc(N2C(=O)C3C=CC=CC3=NC2=S)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H21ClN4O2S/c26-18-4-3-5-20(16-18)28-12-14-29(15-13-28)23(31)17-8-10-19(11-9-17)30-24(32)21-6-1-2-7-22(21)27-25(30)33/h1-11,16,21H,12-15H2
InChIKeyORHAATSLWULBSD-UHFFFAOYSA-N
MW476.99 g/mol
LogP4.12
Rot. Bonds3

About 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one

3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78327053) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78327053
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(c1ccc(N2C(=O)C3C=CC=CC3=NC2=S)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H21ClN4O2S/c26-18-4-3-5-20(16-18)28-12-14-29(15-13-28)23(31)17-8-10-19(11-9-17)30-24(32)21-6-1-2-7-22(21)27-25(30)33/h1-11,16,21H,12-15H2
InChIKeyORHAATSLWULBSD-UHFFFAOYSA-N
XLogP4.12
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide
CID 73217734
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128
[4-(3-chlorophenyl)piperazin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 110854505
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(cyclopentylamino)-3-pyridinyl]methanone
CID 109152186
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 53037588
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 126058914
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one (CID 78327053) is 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one is O=C(c1ccc(N2C(=O)C3C=CC=CC3=NC2=S)cc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is ORHAATSLWULBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c26-18-4-3-5-20(16-18)28-12-14-29(15-13-28)23(31)17-8-10-19(11-9-17)30-24(32)21-6-1-2-7-22(21)27-25(30)33/h1-11,16,21H,12-15H2.
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one?
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 476.99 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78327053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).