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

C20H24N4O2S — CID 11911108

IUPAC3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1nnc(CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)o1
InChIInChI=1S/C20H24N4O2S/c1-12-7-6-10-17(13(12)2)24-19(25)15-8-4-5-9-16(15)21-20(24)27-11-18-23-22-14(3)26-18/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3/t12-,13-,17+/m0/s1
InChIKeyQGLHHHSLMXYZNR-GDZNZVCISA-N
MW384.51 g/mol
LogP4.38
Rot. Bonds4

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

3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 11911108) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID11911108
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1nnc(CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)o1
InChIInChI=1S/C20H24N4O2S/c1-12-7-6-10-17(13(12)2)24-19(25)15-8-4-5-9-16(15)21-20(24)27-11-18-23-22-14(3)26-18/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3/t12-,13-,17+/m0/s1
InChIKeyQGLHHHSLMXYZNR-GDZNZVCISA-N
XLogP4.38
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

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-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 60564818
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
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
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
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 11911108) is 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is Cc1nnc(CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)o1.
What is the InChIKey of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is QGLHHHSLMXYZNR-GDZNZVCISA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-12-7-6-10-17(13(12)2)24-19(25)15-8-4-5-9-16(15)21-20(24)27-11-18-23-22-14(3)26-18/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3/t12-,13-,17+/m0/s1.
What are the key properties of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 384.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 11911108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).