(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide

C13H10N4OS — CID 47203643

IUPAC(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1csnn1)C(=O)NCc1ccccc1
InChIInChI=1S/C13H10N4OS/c14-7-11(6-12-9-19-17-16-12)13(18)15-8-10-4-2-1-3-5-10/h1-6,9H,8H2,(H,15,18)/b11-6+
InChIKeyCJPXBKHXJRUKRA-IZZDOVSWSA-N
MW270.32 g/mol
LogP1.76
Rot. Bonds4

About (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide (PubChem CID 47203643) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
PubChem CID47203643
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1csnn1)C(=O)NCc1ccccc1
InChIInChI=1S/C13H10N4OS/c14-7-11(6-12-9-19-17-16-12)13(18)15-8-10-4-2-1-3-5-10/h1-6,9H,8H2,(H,15,18)/b11-6+
InChIKeyCJPXBKHXJRUKRA-IZZDOVSWSA-N
XLogP1.76
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
(E)-N-(2-chlorophenyl)-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
CID 47203646
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide (CID 47203643) is (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide is N#C/C(=C\c1csnn1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide?
The InChIKey is CJPXBKHXJRUKRA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H10N4OS/c14-7-11(6-12-9-19-17-16-12)13(18)15-8-10-4-2-1-3-5-10/h1-6,9H,8H2,(H,15,18)/b11-6+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide has a molecular weight of 270.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47203643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).