3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

C22H21ClN4O3S — CID 33254165

IUPAC3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3nc(CC(C)C)no3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C22H21ClN4O3S/c1-13(2)10-19-25-20(30-26-19)12-31-22-24-17-7-5-4-6-15(17)21(28)27(22)14-8-9-18(29-3)16(23)11-14/h4-9,11,13H,10,12H2,1-3H3
InChIKeyKVNPVDZRNTVPNJ-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.92
Rot. Bonds7

About 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 33254165) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID33254165
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3nc(CC(C)C)no3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C22H21ClN4O3S/c1-13(2)10-19-25-20(30-26-19)12-31-22-24-17-7-5-4-6-15(17)21(28)27(22)14-8-9-18(29-3)16(23)11-14/h4-9,11,13H,10,12H2,1-3H3
InChIKeyKVNPVDZRNTVPNJ-UHFFFAOYSA-N
XLogP4.92
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]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

3-(2,5-dimethylphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24631347
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 29390993
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 36682447
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411
3-(3-chloro-4-methoxyphenyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 42985323
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
CID 3977146
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 33254165) is 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is COc1ccc(-n2c(SCc3nc(CC(C)C)no3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is KVNPVDZRNTVPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-13(2)10-19-25-20(30-26-19)12-31-22-24-17-7-5-4-6-15(17)21(28)27(22)14-8-9-18(29-3)16(23)11-14/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 456.96 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 33254165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).