5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C17H19FN8O2S — CID 118646463

IUPAC5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1
InChIInChI=1S/C17H19FN8O2S/c1-19-16(28)17-24-23-14(29-17)6-5-11(18)9-26-10-13(22-25-26)15(27)21-8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,28)(H,21,27)
InChIKeyCKDLEEVJOUASNN-UHFFFAOYSA-N
MW418.46 g/mol
LogP0.79
Rot. Bonds9

About 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646463) has the molecular formula C17H19FN8O2S and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646463
Molecular FormulaC17H19FN8O2S
Molecular Weight418.46 g/mol
Exact Mass418.13
IUPAC Name5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1
InChIInChI=1S/C17H19FN8O2S/c1-19-16(28)17-24-23-14(29-17)6-5-11(18)9-26-10-13(22-25-26)15(27)21-8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,28)(H,21,27)
InChIKeyCKDLEEVJOUASNN-UHFFFAOYSA-N
XLogP0.79
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 118646463) is 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CKDLEEVJOUASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN8O2S/c1-19-16(28)17-24-23-14(29-17)6-5-11(18)9-26-10-13(22-25-26)15(27)21-8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,28)(H,21,27).
What are the key properties of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).