3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one

C15H19F3N6OS — CID 131895874

IUPAC3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C15H19F3N6OS/c1-2-11-19-4-6-22(11)5-3-12(25)23-7-9-24(10-8-23)14-21-20-13(26-14)15(16,17)18/h4,6H,2-3,5,7-10H2,1H3
InChIKeyDRSUXGFBYKFXCK-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.05
Rot. Bonds5

About 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 131895874) has the molecular formula C15H19F3N6OS and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
PubChem CID131895874
Molecular FormulaC15H19F3N6OS
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C15H19F3N6OS/c1-2-11-19-4-6-22(11)5-3-12(25)23-7-9-24(10-8-23)14-21-20-13(26-14)15(16,17)18/h4,6H,2-3,5,7-10H2,1H3
InChIKeyDRSUXGFBYKFXCK-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 118766194
5-[4-[3-(2-ethylimidazol-1-yl)propanoyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 45227534
4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
CID 131918936
2-(2-ethylimidazol-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450432
methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
CID 91651214
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 88872855
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 118281366
3-cyclopentyl-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561520
3-(2-ethylimidazol-1-yl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 99974237

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one (CID 131895874) is 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is DRSUXGFBYKFXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6OS/c1-2-11-19-4-6-22(11)5-3-12(25)23-7-9-24(10-8-23)14-21-20-13(26-14)15(16,17)18/h4,6H,2-3,5,7-10H2,1H3.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 388.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 131895874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).