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

C21H19N3O2S — CID 18098591

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(SCc3cc(C)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-14-7-9-16(10-8-14)12-24-20(25)18-5-3-4-6-19(18)22-21(24)27-13-17-11-15(2)23-26-17/h3-11H,12-13H2,1-2H3
InChIKeyHTRLZJZJZMYQKR-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.34
Rot. Bonds5

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

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one (PubChem CID 18098591) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
PubChem CID18098591
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(SCc3cc(C)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-14-7-9-16(10-8-14)12-24-20(25)18-5-3-4-6-19(18)22-21(24)27-13-17-11-15(2)23-26-17/h3-11H,12-13H2,1-2H3
InChIKeyHTRLZJZJZMYQKR-UHFFFAOYSA-N
XLogP4.34
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31803050
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3895934
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one (CID 18098591) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one is Cc1ccc(Cn2c(SCc3cc(C)no3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The InChIKey is HTRLZJZJZMYQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-7-9-16(10-8-14)12-24-20(25)18-5-3-4-6-19(18)22-21(24)27-13-17-11-15(2)23-26-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 18098591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).