2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one

C22H21ClN4O2S — CID 55558262

IUPAC2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one
SMILESCCCCc1noc(C(C)Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H21ClN4O2S/c1-3-4-12-19-25-20(29-26-19)14(2)30-22-24-18-11-6-5-10-17(18)21(28)27(22)16-9-7-8-15(23)13-16/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyWPMHDNZSNWDXII-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.62
Rot. Bonds7

About 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one

2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one (PubChem CID 55558262) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one
PubChem CID55558262
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one
SMILESCCCCc1noc(C(C)Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H21ClN4O2S/c1-3-4-12-19-25-20(29-26-19)14(2)30-22-24-18-11-6-5-10-17(18)21(28)27(22)16-9-7-8-15(23)13-16/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyWPMHDNZSNWDXII-UHFFFAOYSA-N
XLogP5.62
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(3,5-dimethylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567463
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567520
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 42739960
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 46634448
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
3-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7191416
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
methyl 2-[4-oxo-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-3-yl]acetate
CID 42948055
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one (CID 55558262) is 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one is CCCCc1noc(C(C)Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one?
The InChIKey is WPMHDNZSNWDXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-3-4-12-19-25-20(29-26-19)14(2)30-22-24-18-11-6-5-10-17(18)21(28)27(22)16-9-7-8-15(23)13-16/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one?
2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one has a molecular weight of 440.96 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 55558262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).