9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one

C14H20N2O2S2 — CID 72870507

IUPAC9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESCSCc1nc(CN2CC3(CCOC3)CCC2=O)cs1
InChIInChI=1S/C14H20N2O2S2/c1-19-8-12-15-11(7-20-12)6-16-9-14(3-2-13(16)17)4-5-18-10-14/h7H,2-6,8-10H2,1H3
InChIKeyVDVJPOXYNMMTKN-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.54
Rot. Bonds4

About 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one

9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one (PubChem CID 72870507) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
PubChem CID72870507
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESCSCc1nc(CN2CC3(CCOC3)CCC2=O)cs1
InChIInChI=1S/C14H20N2O2S2/c1-19-8-12-15-11(7-20-12)6-16-9-14(3-2-13(16)17)4-5-18-10-14/h7H,2-6,8-10H2,1H3
InChIKeyVDVJPOXYNMMTKN-UHFFFAOYSA-N
XLogP2.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The IUPAC name of 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one (CID 72870507) is 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one.
What is the SMILES notation for 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The canonical SMILES for 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one is CSCc1nc(CN2CC3(CCOC3)CCC2=O)cs1.
What is the InChIKey of 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The InChIKey is VDVJPOXYNMMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-19-8-12-15-11(7-20-12)6-16-9-14(3-2-13(16)17)4-5-18-10-14/h7H,2-6,8-10H2,1H3.
What are the key properties of 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one has a molecular weight of 312.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decan-8-one is sourced from PubChem (CID 72870507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).