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

C22H21N3O2S — CID 7500834

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-14-19(16(3)27-24-14)13-28-22-23-20-12-8-7-11-18(20)21(26)25(22)15(2)17-9-5-4-6-10-17/h4-12,15H,13H2,1-3H3/t15-/m1/s1
InChIKeyBJMWMLHINAIFHC-OAHLLOKOSA-N
MW391.50 g/mol
LogP4.90
Rot. Bonds5

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one (PubChem CID 7500834) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
PubChem CID7500834
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-14-19(16(3)27-24-14)13-28-22-23-20-12-8-7-11-18(20)21(26)25(22)15(2)17-9-5-4-6-10-17/h4-12,15H,13H2,1-3H3/t15-/m1/s1
InChIKeyBJMWMLHINAIFHC-OAHLLOKOSA-N
XLogP4.90
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 8951967
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-[di(propan-2-yl)amino]ethyl]quinazolin-4-one
CID 30104487
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
3-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7191416
3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 4982606
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 17391305
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7875247
N-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
3-[(1R)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8809356

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one (CID 7500834) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one is Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The InChIKey is BJMWMLHINAIFHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14-19(16(3)27-24-14)13-28-22-23-20-12-8-7-11-18(20)21(26)25(22)15(2)17-9-5-4-6-10-17/h4-12,15H,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one has a molecular weight of 391.50 g/mol, XLogP of 4.90, 5 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-[(1R)-1-phenylethyl]quinazolin-4-one is sourced from PubChem (CID 7500834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).