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

C21H25N3O2S — CID 11935089

IUPAC3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc(CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)no1
InChIInChI=1S/C21H25N3O2S/c1-13-7-6-10-19(15(13)3)24-20(25)17-8-4-5-9-18(17)22-21(24)27-12-16-11-14(2)26-23-16/h4-5,8-9,11,13,15,19H,6-7,10,12H2,1-3H3/t13-,15-,19+/m0/s1
InChIKeyFOYGHYSZDRDZEE-ZUEVXXBESA-N
MW383.52 g/mol
LogP4.98
Rot. Bonds4

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

3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 11935089) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
PubChem CID11935089
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc(CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)no1
InChIInChI=1S/C21H25N3O2S/c1-13-7-6-10-19(15(13)3)24-20(25)17-8-4-5-9-18(17)22-21(24)27-12-16-11-14(2)26-23-16/h4-5,8-9,11,13,15,19H,6-7,10,12H2,1-3H3/t13-,15-,19+/m0/s1
InChIKeyFOYGHYSZDRDZEE-ZUEVXXBESA-N
XLogP4.98
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 11911108
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 86933313
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
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144
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 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one (CID 11935089) is 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one is Cc1cc(CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@@H]2C)no1.
What is the InChIKey of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is FOYGHYSZDRDZEE-ZUEVXXBESA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-7-6-10-19(15(13)3)24-20(25)17-8-4-5-9-18(17)22-21(24)27-12-16-11-14(2)26-23-16/h4-5,8-9,11,13,15,19H,6-7,10,12H2,1-3H3/t13-,15-,19+/m0/s1.
What are the key properties of 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 383.52 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 11935089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).