3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C13H12N4OS — CID 41499605

IUPAC3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCc2ccc(C#N)cc2)s1
InChIInChI=1S/C13H12N4OS/c1-9-16-17-13(19-9)15-12(18)7-6-10-2-4-11(8-14)5-3-10/h2-5H,6-7H2,1H3,(H,15,17,18)
InChIKeyHQYMKPDKDJBGIJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.29
Rot. Bonds4

About 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 41499605) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID41499605
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCc2ccc(C#N)cc2)s1
InChIInChI=1S/C13H12N4OS/c1-9-16-17-13(19-9)15-12(18)7-6-10-2-4-11(8-14)5-3-10/h2-5H,6-7H2,1H3,(H,15,17,18)
InChIKeyHQYMKPDKDJBGIJ-UHFFFAOYSA-N
XLogP2.29
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 47242361
2-[(5-cyano-2-pyridinyl)-methylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 47359932
2-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 808377
4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-cyanophenyl)propanamide
CID 41486929
N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3961443
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
2-(3,4-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18077203
3-(4-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35865418
3-(4-cyanophenyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 41486884
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229276
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 41499605) is 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)CCc2ccc(C#N)cc2)s1.
What is the InChIKey of 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is HQYMKPDKDJBGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-16-17-13(19-9)15-12(18)7-6-10-2-4-11(8-14)5-3-10/h2-5H,6-7H2,1H3,(H,15,17,18).
What are the key properties of 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 272.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 41499605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).