3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide

C14H15N3OS — CID 1451472

IUPAC3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C14H15N3OS/c1-9(2)8-12(18)15-14-17-16-13(19-14)11-7-5-4-6-10(11)3/h4-8H,1-3H3,(H,15,17,18)
InChIKeyUZZMMFQJBYXFCJ-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.42
Rot. Bonds3

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

3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide (PubChem CID 1451472) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
PubChem CID1451472
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C14H15N3OS/c1-9(2)8-12(18)15-14-17-16-13(19-14)11-7-5-4-6-10(11)3/h4-8H,1-3H3,(H,15,17,18)
InChIKeyUZZMMFQJBYXFCJ-UHFFFAOYSA-N
XLogP3.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 821488
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 1451433
2-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3254349
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}butanamide
CID 6290772
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide;hydrochloride
CID 23724219
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide
CID 665668
2-ethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1402671
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}propanamide
CID 6148190
N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684148
N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 747161
3-Methyl-but-2-enoic acid (5-phenyl-[1,3,4]thiadiazol-2-yl)-amide
CID 1451458
(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 1451470

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide (CID 1451472) is 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide is CC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1.
What is the InChIKey of 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
The InChIKey is UZZMMFQJBYXFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9(2)8-12(18)15-14-17-16-13(19-14)11-7-5-4-6-10(11)3/h4-8H,1-3H3,(H,15,17,18).
What are the key properties of 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide has a molecular weight of 273.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide is sourced from PubChem (CID 1451472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).