4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C13H19N3O2S — CID 97471373

IUPAC4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(Cc3nccs3)CC2)OCC1=O
InChIInChI=1S/C13H19N3O2S/c1-15-10-13(18-9-12(15)17)2-5-16(6-3-13)8-11-14-4-7-19-11/h4,7H,2-3,5-6,8-10H2,1H3
InChIKeyDAXAJEDWYDZFQL-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.97
Rot. Bonds2

About 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471373) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471373
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(Cc3nccs3)CC2)OCC1=O
InChIInChI=1S/C13H19N3O2S/c1-15-10-13(18-9-12(15)17)2-5-16(6-3-13)8-11-14-4-7-19-11/h4,7H,2-3,5-6,8-10H2,1H3
InChIKeyDAXAJEDWYDZFQL-UHFFFAOYSA-N
XLogP0.97
TPSA45.67 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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471373) is 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CN1CC2(CCN(Cc3nccs3)CC2)OCC1=O.
What is the InChIKey of 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DAXAJEDWYDZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15-10-13(18-9-12(15)17)2-5-16(6-3-13)8-11-14-4-7-19-11/h4,7H,2-3,5-6,8-10H2,1H3.
What are the key properties of 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 281.38 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).