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

C11H17N3O2S — CID 133378253

IUPAC4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1nnc(N2CCOC3(CCOCC3)C2)s1
InChIInChI=1S/C11H17N3O2S/c1-9-12-13-10(17-9)14-4-7-16-11(8-14)2-5-15-6-3-11/h2-8H2,1H3
InChIKeyAGELGWKWEHTGSN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.23
Rot. Bonds1

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

4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 133378253) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID133378253
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1nnc(N2CCOC3(CCOCC3)C2)s1
InChIInChI=1S/C11H17N3O2S/c1-9-12-13-10(17-9)14-4-7-16-11(8-14)2-5-15-6-3-11/h2-8H2,1H3
InChIKeyAGELGWKWEHTGSN-UHFFFAOYSA-N
XLogP1.23
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (CID 133378253) is 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is Cc1nnc(N2CCOC3(CCOCC3)C2)s1.
What is the InChIKey of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is AGELGWKWEHTGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-9-12-13-10(17-9)14-4-7-16-11(8-14)2-5-15-6-3-11/h2-8H2,1H3.
What are the key properties of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 255.34 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 133378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).