2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H19F3N4OS — CID 133492184

IUPAC2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)OCCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H19F3N4OS/c1-9(2)20-8-7-18-3-5-19(6-4-18)11-17-16-10(21-11)12(13,14)15/h9H,3-8H2,1-2H3
InChIKeyVNTYVUPALLOQLQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.10
Rot. Bonds5

About 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 133492184) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID133492184
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)OCCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H19F3N4OS/c1-9(2)20-8-7-18-3-5-19(6-4-18)11-17-16-10(21-11)12(13,14)15/h9H,3-8H2,1-2H3
InChIKeyVNTYVUPALLOQLQ-UHFFFAOYSA-N
XLogP2.10
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 1876244
2,6-Dimethyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine
CID 131703787
4-[1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
CID 21453452
4-[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]morpholine
CID 21453453
2-Cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione
CID 89000602
4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 71916926
N-[2-(3-Methylmorpholin-4-YL)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 86799573
(2S)-4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 96542899
(2R)-4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 96542900
N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 99699493
N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 99856214
2-[4-[2-(2-Methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 100735204

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 133492184) is 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CC(C)OCCN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is VNTYVUPALLOQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-9(2)20-8-7-18-3-5-19(6-4-18)11-17-16-10(21-11)12(13,14)15/h9H,3-8H2,1-2H3.
What are the key properties of 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 324.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 133492184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).