1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone

C12H16N2OS — CID 9420140

IUPAC1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
SMILESCC(=O)C1=C(C)N2C(=N[C@@H]3CCCC[C@H]32)S1
InChIInChI=1S/C12H16N2OS/c1-7-11(8(2)15)16-12-13-9-5-3-4-6-10(9)14(7)12/h9-10H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeySVSLPFQBTUYFDH-NXEZZACHSA-N
MW236.34 g/mol
LogP2.54
Rot. Bonds1

About 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone

1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone (PubChem CID 9420140) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
PubChem CID9420140
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
SMILESCC(=O)C1=C(C)N2C(=N[C@@H]3CCCC[C@H]32)S1
InChIInChI=1S/C12H16N2OS/c1-7-11(8(2)15)16-12-13-9-5-3-4-6-10(9)14(7)12/h9-10H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeySVSLPFQBTUYFDH-NXEZZACHSA-N
XLogP2.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
CID 9420144
1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 9420632
1-(3-cyclopropyl-4-methyl-2-methylidene-1,3-thiazol-5-yl)ethanone
CID 143565308
N-[4-[(4aR,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
CID 9420509
(4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420303
N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide
CID 9420426
N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide
CID 9420232
N-[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
CID 9420505
N-[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-3-acetamidophenyl]acetamide
CID 9420602
(4aR,8aR)-1-phenyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420172
(4aS,8aS)-1-(2,6-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420476
methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 9420407

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone (CID 9420140) is 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone is CC(=O)C1=C(C)N2C(=N[C@@H]3CCCC[C@H]32)S1.
What is the InChIKey of 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone?
The InChIKey is SVSLPFQBTUYFDH-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-7-11(8(2)15)16-12-13-9-5-3-4-6-10(9)14(7)12/h9-10H,3-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone?
1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone has a molecular weight of 236.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone is sourced from PubChem (CID 9420140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).