3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole

C16H17F3N6O — CID 120959607

IUPAC3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(Cn2c(C(F)(F)F)nc3ccccc32)n1
InChIInChI=1S/C16H17F3N6O/c1-24-7-6-20-8-12(24)14-22-13(26-23-14)9-25-11-5-3-2-4-10(11)21-15(25)16(17,18)19/h2-5,12,20H,6-9H2,1H3
InChIKeySBFXVXSZUMMMOH-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.06
Rot. Bonds3

About 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 120959607) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID120959607
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(Cn2c(C(F)(F)F)nc3ccccc32)n1
InChIInChI=1S/C16H17F3N6O/c1-24-7-6-20-8-12(24)14-22-13(26-23-14)9-25-11-5-3-2-4-10(11)21-15(25)16(17,18)19/h2-5,12,20H,6-9H2,1H3
InChIKeySBFXVXSZUMMMOH-UHFFFAOYSA-N
XLogP2.06
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
CID 120958537
2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
CID 120957011
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 120956938
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[2-(1-benzofuran-2-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961157
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
5-(2-methyl-1-phenylpropan-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961522
5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505
5-[(4-bromopyrazol-1-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958625

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 120959607) is 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole is CN1CCNCC1c1noc(Cn2c(C(F)(F)F)nc3ccccc32)n1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SBFXVXSZUMMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-24-7-6-20-8-12(24)14-22-13(26-23-14)9-25-11-5-3-2-4-10(11)21-15(25)16(17,18)19/h2-5,12,20H,6-9H2,1H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 366.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120959607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).