(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C19H25N3O2S — CID 11911181

IUPAC(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1n1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C19H25N3O2S/c1-11-7-6-10-16(12(11)2)22-18(24)14-8-4-5-9-15(14)21-19(22)25-13(3)17(20)23/h4-5,8-9,11-13,16H,6-7,10H2,1-3H3,(H2,20,23)/t11-,12-,13+,16-/m1/s1
InChIKeyJHEGDSJXRTVWQA-NFFDBFGFSA-N
MW359.50 g/mol
LogP3.36
Rot. Bonds4

About (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 11911181) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID11911181
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1n1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C19H25N3O2S/c1-11-7-6-10-16(12(11)2)22-18(24)14-8-4-5-9-15(14)21-19(22)25-13(3)17(20)23/h4-5,8-9,11-13,16H,6-7,10H2,1-3H3,(H2,20,23)/t11-,12-,13+,16-/m1/s1
InChIKeyJHEGDSJXRTVWQA-NFFDBFGFSA-N
XLogP3.36
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide with MolForge

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Related Compounds

3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 11911163
4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 98303807
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
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
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911208
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 11911181) is (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@@H]1[C@H](C)CCC[C@H]1n1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is JHEGDSJXRTVWQA-NFFDBFGFSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-11-7-6-10-16(12(11)2)22-18(24)14-8-4-5-9-15(14)21-19(22)25-13(3)17(20)23/h4-5,8-9,11-13,16H,6-7,10H2,1-3H3,(H2,20,23)/t11-,12-,13+,16-/m1/s1.
What are the key properties of (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 359.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 11911181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).