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

C17H19FN8O2S — CID 118640660

IUPAC5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccn3)s2)nn1
InChIInChI=1S/C17H19FN8O2S/c1-19-15(27)13-10-26(25-22-13)9-11(18)5-6-14-23-24-17(29-14)16(28)21-8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,27)(H,21,28)
InChIKeyGNHSZMJDONRJNK-UHFFFAOYSA-N
MW418.46 g/mol
LogP0.79
Rot. Bonds9

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

5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640660) has the molecular formula C17H19FN8O2S and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640660
Molecular FormulaC17H19FN8O2S
Molecular Weight418.46 g/mol
Exact Mass418.13
IUPAC Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccn3)s2)nn1
InChIInChI=1S/C17H19FN8O2S/c1-19-15(27)13-10-26(25-22-13)9-11(18)5-6-14-23-24-17(29-14)16(28)21-8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,27)(H,21,28)
InChIKeyGNHSZMJDONRJNK-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-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (CID 118640660) is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccn3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GNHSZMJDONRJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN8O2S/c1-19-15(27)13-10-26(25-22-13)9-11(18)5-6-14-23-24-17(29-14)16(28)21-8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,27)(H,21,28).
What are the key properties of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-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-(methylcarbamoyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).