3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one

C22H29N3O3S — CID 11911214

IUPAC3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
SMILESC[C@H]1[C@H](n2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C22H29N3O3S/c1-15-6-5-9-19(16(15)2)25-21(27)17-7-3-4-8-18(17)23-22(25)29-14-20(26)24-10-12-28-13-11-24/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3/t15-,16+,19+/m0/s1
InChIKeyRQTDZHQJGPOMIJ-FRQCXROJSA-N
MW415.56 g/mol
LogP3.34
Rot. Bonds4

About 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one

3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one (PubChem CID 11911214) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
PubChem CID11911214
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
SMILESC[C@H]1[C@H](n2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C22H29N3O3S/c1-15-6-5-9-19(16(15)2)25-21(27)17-7-3-4-8-18(17)23-22(25)29-14-20(26)24-10-12-28-13-11-24/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3/t15-,16+,19+/m0/s1
InChIKeyRQTDZHQJGPOMIJ-FRQCXROJSA-N
XLogP3.34
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911213
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351
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-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one (CID 11911214) is 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one is C[C@H]1[C@H](n2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)CCC[C@@H]1C.
What is the InChIKey of 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
The InChIKey is RQTDZHQJGPOMIJ-FRQCXROJSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-6-5-9-19(16(15)2)25-21(27)17-7-3-4-8-18(17)23-22(25)29-14-20(26)24-10-12-28-13-11-24/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3/t15-,16+,19+/m0/s1.
What are the key properties of 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one has a molecular weight of 415.56 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 11911214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).