4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C14H21N3O2S — CID 118743673

IUPAC4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1N(C)C(=O)COC12CCN(Cc1nccs1)CC2
InChIInChI=1S/C14H21N3O2S/c1-11-14(19-10-13(18)16(11)2)3-6-17(7-4-14)9-12-15-5-8-20-12/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyLJYZAGIXEPPOQD-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.35
Rot. Bonds2

About 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118743673) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118743673
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1N(C)C(=O)COC12CCN(Cc1nccs1)CC2
InChIInChI=1S/C14H21N3O2S/c1-11-14(19-10-13(18)16(11)2)3-6-17(7-4-14)9-12-15-5-8-20-12/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyLJYZAGIXEPPOQD-UHFFFAOYSA-N
XLogP1.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118743673) is 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1N(C)C(=O)COC12CCN(Cc1nccs1)CC2.
What is the InChIKey of 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LJYZAGIXEPPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-14(19-10-13(18)16(11)2)3-6-17(7-4-14)9-12-15-5-8-20-12/h5,8,11H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 295.41 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118743673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).