2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C16H17F3N4O2S2 — CID 1462627

IUPAC2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C16H17F3N4O2S2/c1-15(2,3)12(25)21-13-22-23-14(27-13)26-8-11(24)20-10-7-5-4-6-9(10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyKZYWTBBCKOVLIZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.27
Rot. Bonds5

About 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 1462627) has the molecular formula C16H17F3N4O2S2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID1462627
Molecular FormulaC16H17F3N4O2S2
Molecular Weight418.47 g/mol
Exact Mass418.07
IUPAC Name2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C16H17F3N4O2S2/c1-15(2,3)12(25)21-13-22-23-14(27-13)26-8-11(24)20-10-7-5-4-6-9(10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyKZYWTBBCKOVLIZ-UHFFFAOYSA-N
XLogP4.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4853102
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827741
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150288
2-bromo-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4166563
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 56766158
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44956972
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 4521814
2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5054202
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16518917

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 1462627) is 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KZYWTBBCKOVLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S2/c1-15(2,3)12(25)21-13-22-23-14(27-13)26-8-11(24)20-10-7-5-4-6-9(10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,24)(H,21,22,25).
What are the key properties of 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 418.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 1462627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).