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

C26H22N4O2S2 — CID 91623410

IUPAC2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)cc1
InChIInChI=1S/C26H22N4O2S2/c1-33-20-13-11-19(12-14-20)24-28-23(32-29-24)17-34-26-27-22-10-6-5-9-21(22)25(31)30(26)16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyPDIQJYZATKVTAO-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.70
Rot. Bonds8

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

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 91623410) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
PubChem CID91623410
Molecular FormulaC26H22N4O2S2
Molecular Weight486.62 g/mol
Exact Mass486.12
IUPAC Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)cc1
InChIInChI=1S/C26H22N4O2S2/c1-33-20-13-11-19(12-14-20)24-28-23(32-29-24)17-34-26-27-22-10-6-5-9-21(22)25(31)30(26)16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyPDIQJYZATKVTAO-UHFFFAOYSA-N
XLogP5.70
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623450
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
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
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
3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91623481
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one (CID 91623410) is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one is CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCc3ccccc3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is PDIQJYZATKVTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c1-33-20-13-11-19(12-14-20)24-28-23(32-29-24)17-34-26-27-22-10-6-5-9-21(22)25(31)30(26)16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3.
What are the key properties of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one?
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 486.62 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 91623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).