(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C13H12N4O4 — CID 106407643

IUPAC(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(C(=O)NCCc2ncno2)c1
InChIInChI=1S/C13H12N4O4/c18-12(19)2-1-9-5-10(7-14-6-9)13(20)15-4-3-11-16-8-17-21-11/h1-2,5-8H,3-4H2,(H,15,20)(H,18,19)/b2-1+
InChIKeyHHDGQQNLKJJKJS-OWOJBTEDSA-N
MW288.26 g/mol
LogP0.53
Rot. Bonds6

About (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 106407643) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID106407643
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncc(C(=O)NCCc2ncno2)c1
InChIInChI=1S/C13H12N4O4/c18-12(19)2-1-9-5-10(7-14-6-9)13(20)15-4-3-11-16-8-17-21-11/h1-2,5-8H,3-4H2,(H,15,20)(H,18,19)/b2-1+
InChIKeyHHDGQQNLKJJKJS-OWOJBTEDSA-N
XLogP0.53
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106407636
3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76951246
3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909072
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
2-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridine-4-carboxamide
CID 103743995
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
3-[5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909035
4-amino-3-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106391499
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 106407643) is (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cncc(C(=O)NCCc2ncno2)c1.
What is the InChIKey of (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HHDGQQNLKJJKJS-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H12N4O4/c18-12(19)2-1-9-5-10(7-14-6-9)13(20)15-4-3-11-16-8-17-21-11/h1-2,5-8H,3-4H2,(H,15,20)(H,18,19)/b2-1+.
What are the key properties of (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.26 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 106407643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).