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

C26H22N4O2S — CID 91623450

IUPAC2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCc2ccccc2)n1
InChIInChI=1S/C26H22N4O2S/c1-18-9-5-6-12-20(18)24-28-23(32-29-24)17-33-26-27-22-14-8-7-13-21(22)25(31)30(26)16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3
InChIKeyUASYVRXWOJBGBN-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.29
Rot. Bonds7

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

2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 91623450) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
PubChem CID91623450
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCc2ccccc2)n1
InChIInChI=1S/C26H22N4O2S/c1-18-9-5-6-12-20(18)24-28-23(32-29-24)17-33-26-27-22-14-8-7-13-21(22)25(31)30(26)16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3
InChIKeyUASYVRXWOJBGBN-UHFFFAOYSA-N
XLogP5.29
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
3-(3-fluoro-4-methylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24522638
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41429747
3-propyl-2-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 131703462
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one
CID 95916698
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one (CID 91623450) is 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one is Cc1ccccc1-c1noc(CSc2nc3ccccc3c(=O)n2CCc2ccccc2)n1.
What is the InChIKey of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is UASYVRXWOJBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-18-9-5-6-12-20(18)24-28-23(32-29-24)17-33-26-27-22-14-8-7-13-21(22)25(31)30(26)16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3.
What are the key properties of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 454.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 91623450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).