2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one

C21H19N3O2S — CID 4781707

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H19N3O2S/c1-13-7-6-8-16(11-13)24-20(25)17-9-4-5-10-19(17)22-21(24)27-12-18-14(2)23-26-15(18)3/h4-11H,12H2,1-3H3
InChIKeyAKAYTSQINIBDEA-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.59
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 4781707) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID4781707
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H19N3O2S/c1-13-7-6-8-16(11-13)24-20(25)17-9-4-5-10-19(17)22-21(24)27-12-18-14(2)23-26-15(18)3/h4-11H,12H2,1-3H3
InChIKeyAKAYTSQINIBDEA-UHFFFAOYSA-N
XLogP4.59
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)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

2-[(3-isoxazolylmethyl)thio]-3-methyl-4(3H)-quinazolinone
CID 712010
2-Methyl-3-(3-methyl-5-isoxazolyl)-4(3H)-quinazolinone
CID 63642
2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1288984
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2082651
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 2091469
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2376084
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2429821
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2557016
2-[[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 16605209
2-[[3-(4-Methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 145980499
3-(4-Chlorophenyl)-2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 145981840
3-(4-Chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2371694

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one (CID 4781707) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(SCc3c(C)noc3C)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is AKAYTSQINIBDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13-7-6-8-16(11-13)24-20(25)17-9-4-5-10-19(17)22-21(24)27-12-18-14(2)23-26-15(18)3/h4-11H,12H2,1-3H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 4781707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).