3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

C16H12N4O4S — CID 75272819

IUPAC3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2cccs2)o1
InChIInChI=1S/C16H12N4O4S/c21-14(7-6-11-3-1-4-12(9-11)20(22)23)17-16-19-18-15(24-16)10-13-5-2-8-25-13/h1-9H,10H2,(H,17,19,21)
InChIKeyUJXINGIDPDBWLY-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.28
Rot. Bonds6

About 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 75272819) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID75272819
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2cccs2)o1
InChIInChI=1S/C16H12N4O4S/c21-14(7-6-11-3-1-4-12(9-11)20(22)23)17-16-19-18-15(24-16)10-13-5-2-8-25-13/h1-9H,10H2,(H,17,19,21)
InChIKeyUJXINGIDPDBWLY-UHFFFAOYSA-N
XLogP3.28
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 73340011
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
(E)-3-(3-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 6072933
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3604057
(E)-3-(4-nitrophenyl)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 2104472
(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 45284592
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 49056995
(E)-N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-phenylprop-2-enamide
CID 16917343
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 73340027
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 75272819) is 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2cccs2)o1.
What is the InChIKey of 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is UJXINGIDPDBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-14(7-6-11-3-1-4-12(9-11)20(22)23)17-16-19-18-15(24-16)10-13-5-2-8-25-13/h1-9H,10H2,(H,17,19,21).
What are the key properties of 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 356.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 75272819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).