2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone

C17H18FN5OS — CID 110405265

IUPAC2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
SMILESCc1nnc2sc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C17H18FN5OS/c1-11-19-20-17-23(11)21-16(25-17)13-6-8-22(9-7-13)15(24)10-12-2-4-14(18)5-3-12/h2-5,13H,6-10H2,1H3
InChIKeyLUEXRGXDFJJVGS-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone (PubChem CID 110405265) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
PubChem CID110405265
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
SMILESCc1nnc2sc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C17H18FN5OS/c1-11-19-20-17-23(11)21-16(25-17)13-6-8-22(9-7-13)15(24)10-12-2-4-14(18)5-3-12/h2-5,13H,6-10H2,1H3
InChIKeyLUEXRGXDFJJVGS-UHFFFAOYSA-N
XLogP2.58
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]propan-1-one
CID 110405231
6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 110405331
[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-phenylmethanone
CID 110405244
(2-methoxyphenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405253
(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405257
2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
CID 110405376
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816406
1-[4-(3,5-dimethyl-1H-indol-2-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 84579139
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-[4-[3-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110095283
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
lithium 1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 21304004

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone (CID 110405265) is 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone is Cc1nnc2sc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nn12.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
The InChIKey is LUEXRGXDFJJVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-11-19-20-17-23(11)21-16(25-17)13-6-8-22(9-7-13)15(24)10-12-2-4-14(18)5-3-12/h2-5,13H,6-10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110405265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).