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

C21H26N4O3S — CID 11892351

IUPAC3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@@H](C)CCC[C@@H]1n1c(SCC(=O)N2CCNC2=O)nc2ccccc2c1=O
InChIInChI=1S/C21H26N4O3S/c1-13-6-5-9-17(14(13)2)25-19(27)15-7-3-4-8-16(15)23-21(25)29-12-18(26)24-11-10-22-20(24)28/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H,22,28)/t13-,14+,17-/m0/s1
InChIKeyMAHDSILRDHCHNA-VBQJREDUSA-N
MW414.53 g/mol
LogP3.04
Rot. Bonds4

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

3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 11892351) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID11892351
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@@H](C)CCC[C@@H]1n1c(SCC(=O)N2CCNC2=O)nc2ccccc2c1=O
InChIInChI=1S/C21H26N4O3S/c1-13-6-5-9-17(14(13)2)25-19(27)15-7-3-4-8-16(15)23-21(25)29-12-18(26)24-11-10-22-20(24)28/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H,22,28)/t13-,14+,17-/m0/s1
InChIKeyMAHDSILRDHCHNA-VBQJREDUSA-N
XLogP3.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-cyclopentyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 7988444
3-cyclopropyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 8981120
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
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
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
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-[(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
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-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one (CID 11892351) is 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one is C[C@@H]1[C@@H](C)CCC[C@@H]1n1c(SCC(=O)N2CCNC2=O)nc2ccccc2c1=O.
What is the InChIKey of 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is MAHDSILRDHCHNA-VBQJREDUSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-6-5-9-17(14(13)2)25-19(27)15-7-3-4-8-16(15)23-21(25)29-12-18(26)24-11-10-22-20(24)28/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H,22,28)/t13-,14+,17-/m0/s1.
What are the key properties of 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one?
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 414.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 11892351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).