2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one

C24H24ClN3O2S — CID 46297519

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C24H24ClN3O2S/c1-15(2)12-13-28-23(29)19-6-4-5-7-20(19)27-24(28)31-14-21-16(3)30-22(26-21)17-8-10-18(25)11-9-17/h4-11,15H,12-14H2,1-3H3
InChIKeyGAWGOOKPAVTJRC-UHFFFAOYSA-N
MW454.00 g/mol
LogP6.35
Rot. Bonds7

About 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one (PubChem CID 46297519) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
PubChem CID46297519
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C24H24ClN3O2S/c1-15(2)12-13-28-23(29)19-6-4-5-7-20(19)27-24(28)31-14-21-16(3)30-22(26-21)17-8-10-18(25)11-9-17/h4-11,15H,12-14H2,1-3H3
InChIKeyGAWGOOKPAVTJRC-UHFFFAOYSA-N
XLogP6.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one with MolForge

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Related Compounds

3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297619
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 46297652
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
3-cyclopentyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 16611488
3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297542
2-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-ethylquinazolin-4-one
CID 30844966

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one (CID 46297519) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one is Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2ccccc2c(=O)n1CCC(C)C.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
The InChIKey is GAWGOOKPAVTJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-15(2)12-13-28-23(29)19-6-4-5-7-20(19)27-24(28)31-14-21-16(3)30-22(26-21)17-8-10-18(25)11-9-17/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one has a molecular weight of 454.00 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 46297519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).