1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

C17H19FN8O2S — CID 118640388

IUPAC1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIInChI=1S/C17H19FN8O2S/c1-19-16(28)13-10-26(25-22-13)9-11(18)5-6-15-23-24-17(29-15)21-14(27)8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,28)(H,21,24,27)
InChIKeyFZSJPRRBYLJGBD-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.04
Rot. Bonds9

About 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640388) has the molecular formula C17H19FN8O2S and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640388
Molecular FormulaC17H19FN8O2S
Molecular Weight418.46 g/mol
Exact Mass418.13
IUPAC Name1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIInChI=1S/C17H19FN8O2S/c1-19-16(28)13-10-26(25-22-13)9-11(18)5-6-15-23-24-17(29-15)21-14(27)8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,28)(H,21,24,27)
InChIKeyFZSJPRRBYLJGBD-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

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Related Compounds

US10344025, Example 167
CID 118640561
US10344025, Example 254
CID 118640603
US10344025, Example 256
CID 118640606
US10344025, Example 15
CID 118640955
2-pyridin-2-yl-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982573
((2S*,3R*)-2-methyl-3-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)amino)piperidin-1-yl)(5-methyl-3-(2H-1,2,3-triazol-2-yl)pyridin-2-yl)methanone
CID 117630261
US10344025, Example 250
CID 118627281
US10344025, Example 540
CID 118627283
US10344025, Example 226
CID 118640352
US10344025, Example 238
CID 118640595
US10344025, Example 364
CID 118640618
US10344025, Example 570
CID 118640660

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640388) is 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is FZSJPRRBYLJGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN8O2S/c1-19-16(28)13-10-26(25-22-13)9-11(18)5-6-15-23-24-17(29-15)21-14(27)8-12-4-2-3-7-20-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,19,28)(H,21,24,27).
What are the key properties of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).