3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one

C24H33N3O2S — CID 11911163

IUPAC3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1n1c(S[C@@H](C)C(=O)N2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C24H33N3O2S/c1-16-10-9-13-21(17(16)2)27-23(29)19-11-5-6-12-20(19)25-24(27)30-18(3)22(28)26-14-7-4-8-15-26/h5-6,11-12,16-18,21H,4,7-10,13-15H2,1-3H3/t16-,17-,18+,21+/m1/s1
InChIKeyDIOUEXBNNALHTD-WIRSXHRWSA-N
MW427.61 g/mol
LogP4.89
Rot. Bonds4

About 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one

3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 11911163) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
PubChem CID11911163
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1n1c(S[C@@H](C)C(=O)N2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C24H33N3O2S/c1-16-10-9-13-21(17(16)2)27-23(29)19-11-5-6-12-20(19)25-24(27)30-18(3)22(28)26-14-7-4-8-15-26/h5-6,11-12,16-18,21H,4,7-10,13-15H2,1-3H3/t16-,17-,18+,21+/m1/s1
InChIKeyDIOUEXBNNALHTD-WIRSXHRWSA-N
XLogP4.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11911181
4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 98303807
3-cyclopropyl-2-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8980460
3-cyclopropyl-2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 46611264
3-cyclopropyl-2-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 8981712
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911213
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 42889015

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one (CID 11911163) is 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one is C[C@@H]1[C@H](C)CCC[C@@H]1n1c(S[C@@H](C)C(=O)N2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is DIOUEXBNNALHTD-WIRSXHRWSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16-10-9-13-21(17(16)2)27-23(29)19-11-5-6-12-20(19)25-24(27)30-18(3)22(28)26-14-7-4-8-15-26/h5-6,11-12,16-18,21H,4,7-10,13-15H2,1-3H3/t16-,17-,18+,21+/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 427.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 11911163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).