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

C8H11F3N4S — CID 75525548

IUPAC2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCNCC2)s1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15/h12H,1-5H2
InChIKeySOEBDXCZEZDYPC-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.36
Rot. Bonds1

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

2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 75525548) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID75525548
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC Name2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCNCC2)s1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15/h12H,1-5H2
InChIKeySOEBDXCZEZDYPC-UHFFFAOYSA-N
XLogP1.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 75525548) is 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCNCC2)s1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is SOEBDXCZEZDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c9-8(10,11)6-13-14-7(16-6)15-4-1-2-12-3-5-15/h12H,1-5H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 252.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 75525548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).