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

C21H14N4O4S — CID 30332397

IUPAC(E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1-c1nc(-c2cccs2)no1
InChIInChI=1S/C21H14N4O4S/c26-19(11-10-14-5-3-6-15(13-14)25(27)28)22-17-8-2-1-7-16(17)21-23-20(24-29-21)18-9-4-12-30-18/h1-13H,(H,22,26)/b11-10+
InChIKeyWMMZCZAPDHVLGW-ZHACJKMWSA-N
MW418.43 g/mol
LogP5.03
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide (PubChem CID 30332397) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide
PubChem CID30332397
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name(E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1-c1nc(-c2cccs2)no1
InChIInChI=1S/C21H14N4O4S/c26-19(11-10-14-5-3-6-15(13-14)25(27)28)22-17-8-2-1-7-16(17)21-23-20(24-29-21)18-9-4-12-30-18/h1-13H,(H,22,26)/b11-10+
InChIKeyWMMZCZAPDHVLGW-ZHACJKMWSA-N
XLogP5.03
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.03
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

(E)-3-(3-nitrophenyl)-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide
CID 30332371
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 30332113
5-nitro-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]furan-2-carboxamide
CID 30332060
(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)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
(E)-3-(3,4-dichlorophenyl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 16577559
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
2-naphthalen-2-yloxy-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 30331909
3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 75272819
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide (CID 30332397) is (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1-c1nc(-c2cccs2)no1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is WMMZCZAPDHVLGW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H14N4O4S/c26-19(11-10-14-5-3-6-15(13-14)25(27)28)22-17-8-2-1-7-16(17)21-23-20(24-29-21)18-9-4-12-30-18/h1-13H,(H,22,26)/b11-10+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 418.43 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 30332397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).