5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C18H20FN7O2S — CID 118640672

IUPAC5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)s1
InChIInChI=1S/C18H20FN7O2S/c1-20-17(28)18-24-23-15(29-18)8-7-13(19)10-26-11-14(22-25-26)16(27)21-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,28)(H,21,27)
InChIKeySLUITGVCFPLIMK-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.39
Rot. Bonds9

About 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640672) has the molecular formula C18H20FN7O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640672
Molecular FormulaC18H20FN7O2S
Molecular Weight417.47 g/mol
Exact Mass417.14
IUPAC Name5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)s1
InChIInChI=1S/C18H20FN7O2S/c1-20-17(28)18-24-23-15(29-18)8-7-13(19)10-26-11-14(22-25-26)16(27)21-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,28)(H,21,27)
InChIKeySLUITGVCFPLIMK-UHFFFAOYSA-N
XLogP1.39
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 118640672) is 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)s1.
What is the InChIKey of 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SLUITGVCFPLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O2S/c1-20-17(28)18-24-23-15(29-18)8-7-13(19)10-26-11-14(22-25-26)16(27)21-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,28)(H,21,27).
What are the key properties of 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).