3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride

C13H15ClF2N4OS — CID 119745212

IUPAC3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1nnc(C(F)F)s1)C(N)c1ccccc1.Cl
InChIInChI=1S/C13H14F2N4OS.ClH/c1-7(9(16)8-5-3-2-4-6-8)11(20)17-13-19-18-12(21-13)10(14)15;/h2-7,9-10H,16H2,1H3,(H,17,19,20);1H
InChIKeyJNEDZDSMNOCSNI-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.17
Rot. Bonds5

About 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride

3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride (PubChem CID 119745212) has the molecular formula C13H15ClF2N4OS and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride
PubChem CID119745212
Molecular FormulaC13H15ClF2N4OS
Molecular Weight348.81 g/mol
Exact Mass348.06
IUPAC Name3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1nnc(C(F)F)s1)C(N)c1ccccc1.Cl
InChIInChI=1S/C13H14F2N4OS.ClH/c1-7(9(16)8-5-3-2-4-6-8)11(20)17-13-19-18-12(21-13)10(14)15;/h2-7,9-10H,16H2,1H3,(H,17,19,20);1H
InChIKeyJNEDZDSMNOCSNI-UHFFFAOYSA-N
XLogP3.17
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 103807918
3-amino-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119949175
N-[1-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 47076935
4-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 120561104
3-amino-2-methyl-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]-3-phenylpropanamide;hydrochloride
CID 119810801
3-amino-N-(3,5-dimethylphenyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119673932
3-amino-N-carbamoyl-2-methyl-3-phenylpropanamide
CID 80552689
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea
CID 111840643
3-amino-N-(4-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546370
3-amino-2-methyl-3-phenyl-N-(1-phenylethyl)propanamide;hydrochloride
CID 119669700
methyl (2S)-2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119772930
2-benzoyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 47799641

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride (CID 119745212) is 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride is CC(C(=O)Nc1nnc(C(F)F)s1)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride?
The InChIKey is JNEDZDSMNOCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS.ClH/c1-7(9(16)8-5-3-2-4-6-8)11(20)17-13-19-18-12(21-13)10(14)15;/h2-7,9-10H,16H2,1H3,(H,17,19,20);1H.
What are the key properties of 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride?
3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride has a molecular weight of 348.81 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119745212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).