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

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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).