[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C23H27N3O4S — CID 40834634

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C23H27N3O4S/c1-15-19(16(2)30-26-15)13-31-20-10-6-5-9-18(20)22(28)29-17(3)21(27)25-23(14-24)11-7-4-8-12-23/h5-6,9-10,17H,4,7-8,11-13H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyCVQRBWBNJSVNLZ-KRWDZBQOSA-N
MW441.55 g/mol
LogP4.47
Rot. Bonds7

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 40834634) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID40834634
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C23H27N3O4S/c1-15-19(16(2)30-26-15)13-31-20-10-6-5-9-18(20)22(28)29-17(3)21(27)25-23(14-24)11-7-4-8-12-23/h5-6,9-10,17H,4,7-8,11-13H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyCVQRBWBNJSVNLZ-KRWDZBQOSA-N
XLogP4.47
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
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CID 55420787
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602942
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420743
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 40834634) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is CVQRBWBNJSVNLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15-19(16(2)30-26-15)13-31-20-10-6-5-9-18(20)22(28)29-17(3)21(27)25-23(14-24)11-7-4-8-12-23/h5-6,9-10,17H,4,7-8,11-13H2,1-3H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 441.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 40834634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).