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

C22H26N4O2S — CID 60564818

IUPAC2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
SMILESCC1CCCC(n2c(SCc3noc(C4CC4)n3)nc3ccccc3c2=O)C1C
InChIInChI=1S/C22H26N4O2S/c1-13-6-5-9-18(14(13)2)26-21(27)16-7-3-4-8-17(16)23-22(26)29-12-19-24-20(28-25-19)15-10-11-15/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3
InChIKeyYHKMZXKDBZMGAF-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.95
Rot. Bonds5

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

2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one (PubChem CID 60564818) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
PubChem CID60564818
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
SMILESCC1CCCC(n2c(SCc3noc(C4CC4)n3)nc3ccccc3c2=O)C1C
InChIInChI=1S/C22H26N4O2S/c1-13-6-5-9-18(14(13)2)26-21(27)16-7-3-4-8-17(16)23-22(26)29-12-19-24-20(28-25-19)15-10-11-15/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3
InChIKeyYHKMZXKDBZMGAF-UHFFFAOYSA-N
XLogP4.95
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 86933313
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-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60564006
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 11911108
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
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
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-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
The IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one (CID 60564818) is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one is CC1CCCC(n2c(SCc3noc(C4CC4)n3)nc3ccccc3c2=O)C1C.
What is the InChIKey of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
The InChIKey is YHKMZXKDBZMGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-13-6-5-9-18(14(13)2)26-21(27)16-7-3-4-8-17(16)23-22(26)29-12-19-24-20(28-25-19)15-10-11-15/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one?
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one has a molecular weight of 410.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one is sourced from PubChem (CID 60564818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).