(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide

C15H9N5O2S — CID 129358332

IUPAC(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
SMILESN#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1
InChIInChI=1S/C15H9N5O2S/c16-8-10(15(22)18-13-3-1-2-6-17-13)14(21)9-4-5-11-12(7-9)20-23-19-11/h1-7,10H,(H,17,18,22)/t10-/m1/s1
InChIKeyGYYWKAVMYDRUCK-SNVBAGLBSA-N
MW323.34 g/mol
LogP2.05
Rot. Bonds4

About (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide

(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide (PubChem CID 129358332) has the molecular formula C15H9N5O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
PubChem CID129358332
Molecular FormulaC15H9N5O2S
Molecular Weight323.34 g/mol
Exact Mass323.05
IUPAC Name(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
SMILESN#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1
InChIInChI=1S/C15H9N5O2S/c16-8-10(15(22)18-13-3-1-2-6-17-13)14(21)9-4-5-11-12(7-9)20-23-19-11/h1-7,10H,(H,17,18,22)/t10-/m1/s1
InChIKeyGYYWKAVMYDRUCK-SNVBAGLBSA-N
XLogP2.05
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide?
The IUPAC name of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide (CID 129358332) is (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide is N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1.
What is the InChIKey of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide?
The InChIKey is GYYWKAVMYDRUCK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H9N5O2S/c16-8-10(15(22)18-13-3-1-2-6-17-13)14(21)9-4-5-11-12(7-9)20-23-19-11/h1-7,10H,(H,17,18,22)/t10-/m1/s1.
What are the key properties of (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide?
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide has a molecular weight of 323.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 129358332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).