2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H17F3N4S — CID 102850730

IUPAC2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCC3(CCCNC3)C2)s1
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)9-17-18-10(20-9)19-6-2-4-11(8-19)3-1-5-16-7-11/h16H,1-8H2
InChIKeyYZFQFGXOSVXUMS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.53
Rot. Bonds1

About 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 102850730) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID102850730
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCC3(CCCNC3)C2)s1
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)9-17-18-10(20-9)19-6-2-4-11(8-19)3-1-5-16-7-11/h16H,1-8H2
InChIKeyYZFQFGXOSVXUMS-UHFFFAOYSA-N
XLogP2.53
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 102850730) is 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCC3(CCCNC3)C2)s1.
What is the InChIKey of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is YZFQFGXOSVXUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c13-12(14,15)9-17-18-10(20-9)19-6-2-4-11(8-19)3-1-5-16-7-11/h16H,1-8H2.
What are the key properties of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 306.36 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 102850730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).