4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one

C13H20N2O2S — CID 106379615

IUPAC4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1(C)C(NCc2csc(=O)[nH]2)C2CCCOC21
InChIInChI=1S/C13H20N2O2S/c1-13(2)10(9-4-3-5-17-11(9)13)14-6-8-7-18-12(16)15-8/h7,9-11,14H,3-6H2,1-2H3,(H,15,16)
InChIKeySYJDKRIEKGCDLT-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.73
Rot. Bonds3

About 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379615) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379615
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1(C)C(NCc2csc(=O)[nH]2)C2CCCOC21
InChIInChI=1S/C13H20N2O2S/c1-13(2)10(9-4-3-5-17-11(9)13)14-6-8-7-18-12(16)15-8/h7,9-11,14H,3-6H2,1-2H3,(H,15,16)
InChIKeySYJDKRIEKGCDLT-UHFFFAOYSA-N
XLogP1.73
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379615) is 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one is CC1(C)C(NCc2csc(=O)[nH]2)C2CCCOC21.
What is the InChIKey of 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is SYJDKRIEKGCDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2)10(9-4-3-5-17-11(9)13)14-6-8-7-18-12(16)15-8/h7,9-11,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 268.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).