2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C24H27FN6O2S — CID 30543751

IUPAC2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1)N1CCCCC1
InChIInChI=1S/C24H27FN6O2S/c25-18-6-8-19(9-7-18)31-23(20-5-4-16-34-20)26-22(27-31)24(33)30-14-12-28(13-15-30)17-21(32)29-10-2-1-3-11-29/h4-9,16H,1-3,10-15,17H2
InChIKeyBYNBAEWJQKOAKN-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 30543751) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID30543751
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1)N1CCCCC1
InChIInChI=1S/C24H27FN6O2S/c25-18-6-8-19(9-7-18)31-23(20-5-4-16-34-20)26-22(27-31)24(33)30-14-12-28(13-15-30)17-21(32)29-10-2-1-3-11-29/h4-9,16H,1-3,10-15,17H2
InChIKeyBYNBAEWJQKOAKN-UHFFFAOYSA-N
XLogP2.91
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112826583
4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-2-one
CID 35795640
cyclopropyl-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]morpholin-2-yl]methanone
CID 166181970
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(5-oxa-8-azaspiro[2.6]nonan-8-yl)methanone
CID 166207797
1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone
CID 36568275
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31124118
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761837
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 30701244
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 30543751) is 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is BYNBAEWJQKOAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c25-18-6-8-19(9-7-18)31-23(20-5-4-16-34-20)26-22(27-31)24(33)30-14-12-28(13-15-30)17-21(32)29-10-2-1-3-11-29/h4-9,16H,1-3,10-15,17H2.
What are the key properties of 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 482.59 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 30543751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).