[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C20H24N2O4S — CID 7270038

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCCC1
InChIInChI=1S/C20H24N2O4S/c1-13-17(14(2)26-21-13)12-27-18-9-5-4-8-16(18)20(24)25-15(3)19(23)22-10-6-7-11-22/h4-5,8-9,15H,6-7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyVLWOARMDYPRRFB-HNNXBMFYSA-N
MW388.49 g/mol
LogP3.75
Rot. Bonds6

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 7270038) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID7270038
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCCC1
InChIInChI=1S/C20H24N2O4S/c1-13-17(14(2)26-21-13)12-27-18-9-5-4-8-16(18)20(24)25-15(3)19(23)22-10-6-7-11-22/h4-5,8-9,15H,6-7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyVLWOARMDYPRRFB-HNNXBMFYSA-N
XLogP3.75
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
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[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 40834634
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420787
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420743
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186566
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 24526366
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 18079661
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 7270038) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is VLWOARMDYPRRFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13-17(14(2)26-21-13)12-27-18-9-5-4-8-16(18)20(24)25-15(3)19(23)22-10-6-7-11-22/h4-5,8-9,15H,6-7,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 7270038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).