7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one

C9H14N2OS — CID 143391707

IUPAC7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)C2SC=NC2C1
InChIInChI=1S/C9H14N2OS/c1-9(2)3-6-7(13-5-11-6)8(12)10-4-9/h5-7H,3-4H2,1-2H3,(H,10,12)
InChIKeyYCYOVWAUDIUQMF-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.04
Rot. Bonds

About 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one

7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 143391707) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID143391707
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)C2SC=NC2C1
InChIInChI=1S/C9H14N2OS/c1-9(2)3-6-7(13-5-11-6)8(12)10-4-9/h5-7H,3-4H2,1-2H3,(H,10,12)
InChIKeyYCYOVWAUDIUQMF-UHFFFAOYSA-N
XLogP1.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one with MolForge

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Related Compounds

6,6-dimethyl-3-(methylamino)azepan-2-one
CID 22985182
3,5,5-trimethylpiperidine-2,4-dione
CID 83815448
6,6,13,13,20,20,27,27-octamethyl-1,4,8,11,15,18,22,25-octazacyclooctacosane-2,3,16,17-tetrone
CID 10897072
4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one
CID 141371344
ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one
CID 155724694
3,3-dimethyl-1,2-dihydropyrazin-6-one
CID 66632068
4-hydroxy-3,4-dimethylpyrrolidin-2-one
CID 55286568
2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
CID 86208114
5-amino-3,3-dimethylpiperidin-2-one
CID 131610906
6,6-dimethyl-1,4-oxazepane-2,3-dione
CID 143776070
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
1-deuterio-2-(deuteriomethyl)-4,4-dimethylpyrrolidine
CID 12637701

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one (CID 143391707) is 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one is CC1(C)CNC(=O)C2SC=NC2C1.
What is the InChIKey of 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is YCYOVWAUDIUQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-9(2)3-6-7(13-5-11-6)8(12)10-4-9/h5-7H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 198.29 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5,6,8,8a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 143391707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).