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

C26H22N4O2S — CID 17432170

IUPAC2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CCc3ccccc3)o2)cc1
InChIInChI=1S/C26H22N4O2S/c1-18-11-13-20(14-12-18)24-28-29-26(32-24)33-17-23-27-22-10-6-5-9-21(22)25(31)30(23)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKeyVAIBNUSGEVMOPG-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.29
Rot. Bonds7

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

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 17432170) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one
PubChem CID17432170
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CCc3ccccc3)o2)cc1
InChIInChI=1S/C26H22N4O2S/c1-18-11-13-20(14-12-18)24-28-29-26(32-24)33-17-23-27-22-10-6-5-9-21(22)25(31)30(23)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKeyVAIBNUSGEVMOPG-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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)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

3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 3568203
3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
CID 38843156
2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 36791464
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 16625010
3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38827455
3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 25197641
4-ethyl-1-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36539937

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one (CID 17432170) is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one is Cc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CCc3ccccc3)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is VAIBNUSGEVMOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-18-11-13-20(14-12-18)24-28-29-26(32-24)33-17-23-27-22-10-6-5-9-21(22)25(31)30(23)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one?
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 17432170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).