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

C13H21F3N4OS — CID 100735204

IUPAC2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)COCCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H21F3N4OS/c1-10(2)9-21-8-7-19-3-5-20(6-4-19)12-18-17-11(22-12)13(14,15)16/h10H,3-9H2,1-2H3
InChIKeyCNQLOXUXATWNKQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.35
Rot. Bonds6

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

2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 100735204) has the molecular formula C13H21F3N4OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID100735204
Molecular FormulaC13H21F3N4OS
Molecular Weight338.40 g/mol
Exact Mass338.14
IUPAC Name2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)COCCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H21F3N4OS/c1-10(2)9-21-8-7-19-3-5-20(6-4-19)12-18-17-11(22-12)13(14,15)16/h10H,3-9H2,1-2H3
InChIKeyCNQLOXUXATWNKQ-UHFFFAOYSA-N
XLogP2.35
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 100735204) is 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CC(C)COCCN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is CNQLOXUXATWNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4OS/c1-10(2)9-21-8-7-19-3-5-20(6-4-19)12-18-17-11(22-12)13(14,15)16/h10H,3-9H2,1-2H3.
What are the key properties of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 338.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 100735204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).