2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H16F3N4S+ — CID 3433178

IUPAC2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1
InChIInChI=1S/C14H15F3N4S/c15-14(16,17)12-18-19-13(22-12)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2/p+1
InChIKeyIOXXBZCMFCUMRW-UHFFFAOYSA-O
MW329.37 g/mol
LogP1.46
Rot. Bonds3

About 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 3433178) has the molecular formula C14H16F3N4S+ and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID3433178
Molecular FormulaC14H16F3N4S+
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1
InChIInChI=1S/C14H15F3N4S/c15-14(16,17)12-18-19-13(22-12)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2/p+1
InChIKeyIOXXBZCMFCUMRW-UHFFFAOYSA-O
XLogP1.46
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133491984
2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 91831606
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
2-[4-(1H-pyrrol-3-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 99834181
4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 7137753
1-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazol-3-amine
CID 107110500
N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 166224856
2-[4-[(3-chloro-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 154765325
2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 120857043
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 3433178) is 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1.
What is the InChIKey of 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is IOXXBZCMFCUMRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15F3N4S/c15-14(16,17)12-18-19-13(22-12)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2/p+1.
What are the key properties of 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 329.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 3433178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).