4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane

C14H23N3O2S — CID 133383739

IUPAC4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCC(C)(C)c1nnc(N2CCOC3(CCOCC3)C2)s1
InChIInChI=1S/C14H23N3O2S/c1-13(2,3)11-15-16-12(20-11)17-6-9-19-14(10-17)4-7-18-8-5-14/h4-10H2,1-3H3
InChIKeyGXNNJZPHKSZFNZ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.22
Rot. Bonds1

About 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane

4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 133383739) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID133383739
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCC(C)(C)c1nnc(N2CCOC3(CCOCC3)C2)s1
InChIInChI=1S/C14H23N3O2S/c1-13(2,3)11-15-16-12(20-11)17-6-9-19-14(10-17)4-7-18-8-5-14/h4-10H2,1-3H3
InChIKeyGXNNJZPHKSZFNZ-UHFFFAOYSA-N
XLogP2.22
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (CID 133383739) is 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is CC(C)(C)c1nnc(N2CCOC3(CCOCC3)C2)s1.
What is the InChIKey of 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is GXNNJZPHKSZFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-13(2,3)11-15-16-12(20-11)17-6-9-19-14(10-17)4-7-18-8-5-14/h4-10H2,1-3H3.
What are the key properties of 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 297.42 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 133383739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).