2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone

C13H15F3N6OS — CID 90652833

IUPAC2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
SMILESCc1nccn1CC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H15F3N6OS/c1-9-17-2-3-22(9)8-10(23)20-4-6-21(7-5-20)12-19-18-11(24-12)13(14,15)16/h2-3H,4-8H2,1H3
InChIKeyOVBLADZLUCTQHS-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.41
Rot. Bonds3

About 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone

2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 90652833) has the molecular formula C13H15F3N6OS and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
PubChem CID90652833
Molecular FormulaC13H15F3N6OS
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
SMILESCc1nccn1CC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H15F3N6OS/c1-9-17-2-3-22(9)8-10(23)20-4-6-21(7-5-20)12-19-18-11(24-12)13(14,15)16/h2-3H,4-8H2,1H3
InChIKeyOVBLADZLUCTQHS-UHFFFAOYSA-N
XLogP1.41
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone (CID 90652833) is 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone is Cc1nccn1CC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The InChIKey is OVBLADZLUCTQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6OS/c1-9-17-2-3-22(9)8-10(23)20-4-6-21(7-5-20)12-19-18-11(24-12)13(14,15)16/h2-3H,4-8H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 360.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90652833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).