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

C19H14F4N4O2S2 — CID 40827741

IUPAC2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H14F4N4O2S2/c20-12-7-5-11(6-8-12)9-15(28)25-17-26-27-18(31-17)30-10-16(29)24-14-4-2-1-3-13(14)19(21,22)23/h1-8H,9-10H2,(H,24,29)(H,25,26,28)
InChIKeyCPEKGAYQELFXRY-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.61
Rot. Bonds7

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

2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 40827741) has the molecular formula C19H14F4N4O2S2 and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID40827741
Molecular FormulaC19H14F4N4O2S2
Molecular Weight470.47 g/mol
Exact Mass470.05
IUPAC Name2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H14F4N4O2S2/c20-12-7-5-11(6-8-12)9-15(28)25-17-26-27-18(31-17)30-10-16(29)24-14-4-2-1-3-13(14)19(21,22)23/h1-8H,9-10H2,(H,24,29)(H,25,26,28)
InChIKeyCPEKGAYQELFXRY-UHFFFAOYSA-N
XLogP4.61
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.61
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
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462627
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4853102
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
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
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
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-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 40827741) is 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CPEKGAYQELFXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O2S2/c20-12-7-5-11(6-8-12)9-15(28)25-17-26-27-18(31-17)30-10-16(29)24-14-4-2-1-3-13(14)19(21,22)23/h1-8H,9-10H2,(H,24,29)(H,25,26,28).
What are the key properties of 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 470.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 40827741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).