2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole

C19H23F3N4S — CID 59381992

IUPAC2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccccc1CCN1CCN(Cc2nnc(C3CC3)s2)CC1
InChIInChI=1S/C19H23F3N4S/c20-19(21,22)16-4-2-1-3-14(16)7-8-25-9-11-26(12-10-25)13-17-23-24-18(27-17)15-5-6-15/h1-4,15H,5-13H2
InChIKeyNVQZEIFIPWAPHC-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.79
Rot. Bonds6

About 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole

2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 59381992) has the molecular formula C19H23F3N4S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID59381992
Molecular FormulaC19H23F3N4S
Molecular Weight396.48 g/mol
Exact Mass396.16
IUPAC Name2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccccc1CCN1CCN(Cc2nnc(C3CC3)s2)CC1
InChIInChI=1S/C19H23F3N4S/c20-19(21,22)16-4-2-1-3-14(16)7-8-25-9-11-26(12-10-25)13-17-23-24-18(27-17)15-5-6-15/h1-4,15H,5-13H2
InChIKeyNVQZEIFIPWAPHC-UHFFFAOYSA-N
XLogP3.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole (CID 59381992) is 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole is FC(F)(F)c1ccccc1CCN1CCN(Cc2nnc(C3CC3)s2)CC1.
What is the InChIKey of 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is NVQZEIFIPWAPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4S/c20-19(21,22)16-4-2-1-3-14(16)7-8-25-9-11-26(12-10-25)13-17-23-24-18(27-17)15-5-6-15/h1-4,15H,5-13H2.
What are the key properties of 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole?
2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 396.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 59381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).