2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H17F3N4OS — CID 122145529

IUPAC2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(CC3CCCO3)CC2)s1
InChIInChI=1S/C12H17F3N4OS/c13-12(14,15)10-16-17-11(21-10)19-5-3-18(4-6-19)8-9-2-1-7-20-9/h9H,1-8H2
InChIKeyODJAFJFGFLACOS-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.86
Rot. Bonds3

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

2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 122145529) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID122145529
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(CC3CCCO3)CC2)s1
InChIInChI=1S/C12H17F3N4OS/c13-12(14,15)10-16-17-11(21-10)19-5-3-18(4-6-19)8-9-2-1-7-20-9/h9H,1-8H2
InChIKeyODJAFJFGFLACOS-UHFFFAOYSA-N
XLogP1.86
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 122145529) is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCN(CC3CCCO3)CC2)s1.
What is the InChIKey of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is ODJAFJFGFLACOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c13-12(14,15)10-16-17-11(21-10)19-5-3-18(4-6-19)8-9-2-1-7-20-9/h9H,1-8H2.
What are the key properties of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 322.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 122145529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).