1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

C19H23FN8O2 — CID 142136453

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NCCc2ccc(F)cc2)c1CN1CCCCC1
InChIInChI=1S/C19H23FN8O2/c20-14-6-4-13(5-7-14)8-9-22-19(29)16-15(12-27-10-2-1-3-11-27)28(26-23-16)18-17(21)24-30-25-18/h4-7H,1-3,8-12H2,(H2,21,24)(H,22,29)
InChIKeyRWRRRBDZMVGACE-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.33
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 142136453) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
PubChem CID142136453
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NCCc2ccc(F)cc2)c1CN1CCCCC1
InChIInChI=1S/C19H23FN8O2/c20-14-6-4-13(5-7-14)8-9-22-19(29)16-15(12-27-10-2-1-3-11-27)28(26-23-16)18-17(21)24-30-25-18/h4-7H,1-3,8-12H2,(H2,21,24)(H,22,29)
InChIKeyRWRRRBDZMVGACE-UHFFFAOYSA-N
XLogP1.33
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (CID 142136453) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NCCc2ccc(F)cc2)c1CN1CCCCC1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?
The InChIKey is RWRRRBDZMVGACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8O2/c20-14-6-4-13(5-7-14)8-9-22-19(29)16-15(12-27-10-2-1-3-11-27)28(26-23-16)18-17(21)24-30-25-18/h4-7H,1-3,8-12H2,(H2,21,24)(H,22,29).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 142136453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).