(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C19H18N4O6S — CID 55563076

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C19H18N4O6S/c1-13(24)14-5-7-16(8-6-14)30(26,27)23(2)11-18(25)28-12-17-21-19(22-29-17)15-4-3-9-20-10-15/h3-10H,11-12H2,1-2H3
InChIKeyRNYHOVGPUXFYTC-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.70
Rot. Bonds8

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 55563076) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID55563076
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C19H18N4O6S/c1-13(24)14-5-7-16(8-6-14)30(26,27)23(2)11-18(25)28-12-17-21-19(22-29-17)15-4-3-9-20-10-15/h3-10H,11-12H2,1-2H3
InChIKeyRNYHOVGPUXFYTC-UHFFFAOYSA-N
XLogP1.70
TPSA132.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55546738
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55500365
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 31047019
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55486899
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55488292
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24675635
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55493246
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-methylphenoxy)acetate
CID 29433226

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 55563076) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is RNYHOVGPUXFYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-13(24)14-5-7-16(8-6-14)30(26,27)23(2)11-18(25)28-12-17-21-19(22-29-17)15-4-3-9-20-10-15/h3-10H,11-12H2,1-2H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 430.44 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 55563076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).