[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C17H14N4O6S — CID 2467310

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIInChI=1S/C17H14N4O6S/c1-10-2-7-13(28-10)16(23)18-8-15(22)26-9-14-19-20-17(27-14)11-3-5-12(6-4-11)21(24)25/h2-7H,8-9H2,1H3,(H,18,23)
InChIKeyZGDRTQUBWALDIC-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.49
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 2467310) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID2467310
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIInChI=1S/C17H14N4O6S/c1-10-2-7-13(28-10)16(23)18-8-15(22)26-9-14-19-20-17(27-14)11-3-5-12(6-4-11)21(24)25/h2-7H,8-9H2,1H3,(H,18,23)
InChIKeyZGDRTQUBWALDIC-UHFFFAOYSA-N
XLogP2.49
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 2547981
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 25161554
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methylbenzoyl)amino]acetate
CID 24687737
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 25161653
(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4831798
Ethyl 4-{2-[(5-{[(thiophen-2-YL)formamido]methyl}-1,3,4-oxadiazol-2-YL)sulfanyl]acetamido}benzoate
CID 4092914
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877472
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8211881
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8211883
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 8212437
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 8212440
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352371

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 2467310) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is ZGDRTQUBWALDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-10-2-7-13(28-10)16(23)18-8-15(22)26-9-14-19-20-17(27-14)11-3-5-12(6-4-11)21(24)25/h2-7H,8-9H2,1H3,(H,18,23).
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 402.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 2467310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).