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

C23H24N4O4S — CID 650282

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCOc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-14(2)12-27-22(28)16-7-5-6-8-17(16)24-23(27)32-13-20-25-26-21(31-20)15-9-10-18(29-3)19(11-15)30-4/h5-11,14H,12-13H2,1-4H3
InChIKeyFLJMPWRZFAUOBE-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.41
Rot. Bonds8

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

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 650282) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID650282
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCOc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-14(2)12-27-22(28)16-7-5-6-8-17(16)24-23(27)32-13-20-25-26-21(31-20)15-9-10-18(29-3)19(11-15)30-4/h5-11,14H,12-13H2,1-4H3
InChIKeyFLJMPWRZFAUOBE-UHFFFAOYSA-N
XLogP4.41
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

({2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 653792
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-3-(tetrahydro-furan-2-ylmethyl)-3H-quinazolin-4-one
CID 654707
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2109668
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155812
N-Benzyl-2-{[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-methylacetamide
CID 9362310
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(indolin-1-yl)ethanone
CID 1164118
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-3-methyl-3H-quinazolin-4-one
CID 644724
N-Benzyl-N-tert-butyl-2-[5-(3,4-dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 651780
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 654677
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(4-fluoro-phenyl)-N-(4-methoxy-benzyl)-acetamide
CID 1139663
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-3-(3-methoxy-propyl)-3H-quinazolin-4-one
CID 3177979

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 650282) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is FLJMPWRZFAUOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14(2)12-27-22(28)16-7-5-6-8-17(16)24-23(27)32-13-20-25-26-21(31-20)15-9-10-18(29-3)19(11-15)30-4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 452.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 650282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).