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

C23H28N4O2S — CID 86933313

IUPAC2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
SMILESCC1CCCC(n2c(SCc3nnc(C4CCC4)o3)nc3ccccc3c2=O)C1C
InChIInChI=1S/C23H28N4O2S/c1-14-7-5-12-19(15(14)2)27-22(28)17-10-3-4-11-18(17)24-23(27)30-13-20-25-26-21(29-20)16-8-6-9-16/h3-4,10-11,14-16,19H,5-9,12-13H2,1-2H3
InChIKeyMPPFWJNSHVXRTJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.34
Rot. Bonds5

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

2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one (PubChem CID 86933313) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
PubChem CID86933313
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
SMILESCC1CCCC(n2c(SCc3nnc(C4CCC4)o3)nc3ccccc3c2=O)C1C
InChIInChI=1S/C23H28N4O2S/c1-14-7-5-12-19(15(14)2)27-22(28)17-10-3-4-11-18(17)24-23(27)30-13-20-25-26-21(29-20)16-8-6-9-16/h3-4,10-11,14-16,19H,5-9,12-13H2,1-2H3
InChIKeyMPPFWJNSHVXRTJ-UHFFFAOYSA-N
XLogP5.34
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 11911108
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 60564818
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 11935089
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 8954173
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144
4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
3-cyclopentyl-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130615
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911213

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
The IUPAC name of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one (CID 86933313) is 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one is CC1CCCC(n2c(SCc3nnc(C4CCC4)o3)nc3ccccc3c2=O)C1C.
What is the InChIKey of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
The InChIKey is MPPFWJNSHVXRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-7-5-12-19(15(14)2)27-22(28)17-10-3-4-11-18(17)24-23(27)30-13-20-25-26-21(29-20)16-8-6-9-16/h3-4,10-11,14-16,19H,5-9,12-13H2,1-2H3.
What are the key properties of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one has a molecular weight of 424.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one is sourced from PubChem (CID 86933313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).