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

C13H21N3O2S — CID 133383770

IUPAC4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCC(C)c1nnc(N2CCOC3(CCOCC3)C2)s1
InChIInChI=1S/C13H21N3O2S/c1-10(2)11-14-15-12(19-11)16-5-8-18-13(9-16)3-6-17-7-4-13/h10H,3-9H2,1-2H3
InChIKeyWJZBXDJQHWTSQN-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.05
Rot. Bonds2

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

4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 133383770) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID133383770
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCC(C)c1nnc(N2CCOC3(CCOCC3)C2)s1
InChIInChI=1S/C13H21N3O2S/c1-10(2)11-14-15-12(19-11)16-5-8-18-13(9-16)3-6-17-7-4-13/h10H,3-9H2,1-2H3
InChIKeyWJZBXDJQHWTSQN-UHFFFAOYSA-N
XLogP2.05
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (CID 133383770) is 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is CC(C)c1nnc(N2CCOC3(CCOCC3)C2)s1.
What is the InChIKey of 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is WJZBXDJQHWTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(2)11-14-15-12(19-11)16-5-8-18-13(9-16)3-6-17-7-4-13/h10H,3-9H2,1-2H3.
What are the key properties of 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 283.40 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 133383770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).