N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C17H12F4N4O2S — CID 33361378

IUPACN-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(Cn2cccc(C(F)(F)F)c2=O)s1
InChIInChI=1S/C17H12F4N4O2S/c18-11-5-3-10(4-6-11)8-22-14(26)15-24-23-13(28-15)9-25-7-1-2-12(16(25)27)17(19,20)21/h1-7H,8-9H2,(H,22,26)
InChIKeyMWBXIJJYSOXAPK-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.84
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33361378) has the molecular formula C17H12F4N4O2S and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33361378
Molecular FormulaC17H12F4N4O2S
Molecular Weight412.37 g/mol
Exact Mass412.06
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(Cn2cccc(C(F)(F)F)c2=O)s1
InChIInChI=1S/C17H12F4N4O2S/c18-11-5-3-10(4-6-11)8-22-14(26)15-24-23-13(28-15)9-25-7-1-2-12(16(25)27)17(19,20)21/h1-7H,8-9H2,(H,22,26)
InChIKeyMWBXIJJYSOXAPK-UHFFFAOYSA-N
XLogP2.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33275313
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55591818
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-[(4-fluorophenyl)methyl]-5-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30862654
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
5-[[cyclopropyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30891887
5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30871693
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 32923314
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
N-[(4-fluorophenyl)methyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 110899163
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 33361378) is N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(Cn2cccc(C(F)(F)F)c2=O)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MWBXIJJYSOXAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2S/c18-11-5-3-10(4-6-11)8-22-14(26)15-24-23-13(28-15)9-25-7-1-2-12(16(25)27)17(19,20)21/h1-7H,8-9H2,(H,22,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33361378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).