2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one

C27H25ClN4O2S — CID 3532320

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H25ClN4O2S/c28-21-9-6-10-22(17-21)32-26(34)23-11-4-5-12-24(23)29-27(32)35-19-25(33)31-15-13-30(14-16-31)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2
InChIKeyWBJHBQUGFNTQAG-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.48
Rot. Bonds6

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one (PubChem CID 3532320) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
PubChem CID3532320
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H25ClN4O2S/c28-21-9-6-10-22(17-21)32-26(34)23-11-4-5-12-24(23)29-27(32)35-19-25(33)31-15-13-30(14-16-31)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2
InChIKeyWBJHBQUGFNTQAG-UHFFFAOYSA-N
XLogP4.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
3-(3-chlorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2081724
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487
3-(3-chlorophenyl)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 25387920
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927281
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112787006
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 16543652
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one (CID 3532320) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one?
The InChIKey is WBJHBQUGFNTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c28-21-9-6-10-22(17-21)32-26(34)23-11-4-5-12-24(23)29-27(32)35-19-25(33)31-15-13-30(14-16-31)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one has a molecular weight of 505.04 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 3532320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).