3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide

C12H12N4OS — CID 653655

IUPAC3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1nnc(-c2cccnc2)s1
InChIInChI=1S/C12H12N4OS/c1-8(2)6-10(17)14-12-16-15-11(18-12)9-4-3-5-13-7-9/h3-7H,1-2H3,(H,14,16,17)
InChIKeyYFLHZOWJLKXSNB-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.50
Rot. Bonds3

About 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide

3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide (PubChem CID 653655) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide
PubChem CID653655
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1nnc(-c2cccnc2)s1
InChIInChI=1S/C12H12N4OS/c1-8(2)6-10(17)14-12-16-15-11(18-12)9-4-3-5-13-7-9/h3-7H,1-2H3,(H,14,16,17)
InChIKeyYFLHZOWJLKXSNB-UHFFFAOYSA-N
XLogP2.50
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide?
The IUPAC name of 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide (CID 653655) is 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide is CC(C)=CC(=O)Nc1nnc(-c2cccnc2)s1.
What is the InChIKey of 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide?
The InChIKey is YFLHZOWJLKXSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-8(2)6-10(17)14-12-16-15-11(18-12)9-4-3-5-13-7-9/h3-7H,1-2H3,(H,14,16,17).
What are the key properties of 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide?
3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide has a molecular weight of 260.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)but-2-enamide is sourced from PubChem (CID 653655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).