4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one

C12H18N2O2S — CID 114181302

IUPAC4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1(C)C(NCc2csc(=O)[nH]2)C2CCOC21
InChIInChI=1S/C12H18N2O2S/c1-12(2)9(8-3-4-16-10(8)12)13-5-7-6-17-11(15)14-7/h6,8-10,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyOJPUUJULFKNXNW-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.34
Rot. Bonds3

About 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181302) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID114181302
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1(C)C(NCc2csc(=O)[nH]2)C2CCOC21
InChIInChI=1S/C12H18N2O2S/c1-12(2)9(8-3-4-16-10(8)12)13-5-7-6-17-11(15)14-7/h6,8-10,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyOJPUUJULFKNXNW-UHFFFAOYSA-N
XLogP1.34
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

4-[[(3-ethoxyspiro[3.5]nonan-1-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379702
4-[[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380209
4-[[(3-ethoxyspiro[3.4]octan-1-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380437
4-[[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381850
4-[[(1-amino-3-ethoxy-2,2-dimethylcyclobutyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381911
4-[[(3-ethoxy-2,2-dimethylcyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 114181260
4-[[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 114181317
4-[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 114181339

Frequently Asked Questions

What is the IUPAC name of 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 114181302) is 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one is CC1(C)C(NCc2csc(=O)[nH]2)C2CCOC21.
What is the InChIKey of 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OJPUUJULFKNXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2)9(8-3-4-16-10(8)12)13-5-7-6-17-11(15)14-7/h6,8-10,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 254.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).