9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C13H19N3O2S — CID 56872805

IUPAC9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1nnc(CN2CCC3(CCCO3)CCC2=O)s1
InChIInChI=1S/C13H19N3O2S/c1-10-14-15-11(19-10)9-16-7-6-13(4-2-8-18-13)5-3-12(16)17/h2-9H2,1H3
InChIKeyJAWLHGSKNVUQSS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.91
Rot. Bonds2

About 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 56872805) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID56872805
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1nnc(CN2CCC3(CCCO3)CCC2=O)s1
InChIInChI=1S/C13H19N3O2S/c1-10-14-15-11(19-10)9-16-7-6-13(4-2-8-18-13)5-3-12(16)17/h2-9H2,1H3
InChIKeyJAWLHGSKNVUQSS-UHFFFAOYSA-N
XLogP1.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 56872805) is 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is Cc1nnc(CN2CCC3(CCCO3)CCC2=O)s1.
What is the InChIKey of 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is JAWLHGSKNVUQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10-14-15-11(19-10)9-16-7-6-13(4-2-8-18-13)5-3-12(16)17/h2-9H2,1H3.
What are the key properties of 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 281.38 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 56872805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).