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

C18H17N3O6S2 — CID 24675635

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2noc(-c3ccsc3)n2)cc1
InChIInChI=1S/C18H17N3O6S2/c1-12(22)13-3-5-15(6-4-13)29(24,25)21(2)9-17(23)26-10-16-19-18(27-20-16)14-7-8-28-11-14/h3-8,11H,9-10H2,1-2H3
InChIKeySSTDIVDZPPQFEN-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.36
Rot. Bonds8

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

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 24675635) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID24675635
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2noc(-c3ccsc3)n2)cc1
InChIInChI=1S/C18H17N3O6S2/c1-12(22)13-3-5-15(6-4-13)29(24,25)21(2)9-17(23)26-10-16-19-18(27-20-16)14-7-8-28-11-14/h3-8,11H,9-10H2,1-2H3
InChIKeySSTDIVDZPPQFEN-UHFFFAOYSA-N
XLogP2.36
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55563076
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate
CID 75384594
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 31047019
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 43050635

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 24675635) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2noc(-c3ccsc3)n2)cc1.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is SSTDIVDZPPQFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-12(22)13-3-5-15(6-4-13)29(24,25)21(2)9-17(23)26-10-16-19-18(27-20-16)14-7-8-28-11-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 435.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24675635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).