[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C21H22N2O4S — CID 8600784

IUPAC[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)CSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-3-23(4-2)20(25)19(15-10-6-5-7-11-15)27-18(24)14-28-21-22-16-12-8-9-13-17(16)26-21/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyRDWNJKZSHSQVOK-IBGZPJMESA-N
MW398.48 g/mol
LogP4.07
Rot. Bonds8

About [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 8600784) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID8600784
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)CSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-3-23(4-2)20(25)19(15-10-6-5-7-11-15)27-18(24)14-28-21-22-16-12-8-9-13-17(16)26-21/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyRDWNJKZSHSQVOK-IBGZPJMESA-N
XLogP4.07
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836399
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 9205201
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7630545
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 17403508
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8569202
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 42975849

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 8600784) is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is CCN(CC)C(=O)[C@@H](OC(=O)CSc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is RDWNJKZSHSQVOK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-23(4-2)20(25)19(15-10-6-5-7-11-15)27-18(24)14-28-21-22-16-12-8-9-13-17(16)26-21/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1.
What are the key properties of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 398.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 8600784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).