[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C21H26N2O5S — CID 7186566

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H26N2O5S/c1-13-9-23(10-14(2)27-13)20(24)11-26-21(25)17-7-5-6-8-19(17)29-12-18-15(3)22-28-16(18)4/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyPOWFCGJZRXWXJM-KBPBESRZSA-N
MW418.52 g/mol
LogP3.38
Rot. Bonds6

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 7186566) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID7186566
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H26N2O5S/c1-13-9-23(10-14(2)27-13)20(24)11-26-21(25)17-7-5-6-8-19(17)29-12-18-15(3)22-28-16(18)4/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyPOWFCGJZRXWXJM-KBPBESRZSA-N
XLogP3.38
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(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
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299105
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299107
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 34676458
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186553
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate
CID 41030535
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] naphthalene-1-carboxylate
CID 4202152

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 7186566) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is POWFCGJZRXWXJM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13-9-23(10-14(2)27-13)20(24)11-26-21(25)17-7-5-6-8-19(17)29-12-18-15(3)22-28-16(18)4/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 7186566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).