2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C19H25N3O2S — CID 11911140

IUPAC2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C19H25N3O2S/c1-12-7-6-10-16(13(12)2)22-18(24)14-8-4-5-9-15(14)21-19(22)25-11-17(23)20-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H,20,23)/t12-,13+,16+/m0/s1
InChIKeyBTCAMOPZPFXSMX-WOSRLPQWSA-N
MW359.50 g/mol
LogP3.23
Rot. Bonds4

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

2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 11911140) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID11911140
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C19H25N3O2S/c1-12-7-6-10-16(13(12)2)22-18(24)14-8-4-5-9-15(14)21-19(22)25-11-17(23)20-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H,20,23)/t12-,13+,16+/m0/s1
InChIKeyBTCAMOPZPFXSMX-WOSRLPQWSA-N
XLogP3.23
TPSA63.99 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 11911134
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 11911140) is 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is CNC(=O)CSc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is BTCAMOPZPFXSMX-WOSRLPQWSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-7-6-10-16(13(12)2)22-18(24)14-8-4-5-9-15(14)21-19(22)25-11-17(23)20-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H,20,23)/t12-,13+,16+/m0/s1.
What are the key properties of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 359.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 11911140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).