3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide

C13H14N4O2S — CID 155923836

IUPAC3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)(C)C(=O)C(=O)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C13H14N4O2S/c1-13(2,3)9(18)10(19)15-12-17-16-11(20-12)8-4-6-14-7-5-8/h4-7H,1-3H3,(H,15,17,19)
InChIKeyKNAKPFXAJWAXTF-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.15
Rot. Bonds3

About 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide

3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 155923836) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID155923836
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)(C)C(=O)C(=O)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C13H14N4O2S/c1-13(2,3)9(18)10(19)15-12-17-16-11(20-12)8-4-6-14-7-5-8/h4-7H,1-3H3,(H,15,17,19)
InChIKeyKNAKPFXAJWAXTF-UHFFFAOYSA-N
XLogP2.15
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 155923836) is 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide is CC(C)(C)C(=O)C(=O)Nc1nnc(-c2ccncc2)s1.
What is the InChIKey of 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is KNAKPFXAJWAXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-13(2,3)9(18)10(19)15-12-17-16-11(20-12)8-4-6-14-7-5-8/h4-7H,1-3H3,(H,15,17,19).
What are the key properties of 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide?
3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 290.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 155923836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).