ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate

C13H16N2O2S — CID 139915532

IUPACethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
SMILESCCOC(=O)C1=C(C)N2CCCCC(C#N)=C2S1
InChIInChI=1S/C13H16N2O2S/c1-3-17-13(16)11-9(2)15-7-5-4-6-10(8-14)12(15)18-11/h3-7H2,1-2H3
InChIKeyGCFCKMBKBLTDAV-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.75
Rot. Bonds2

About ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate

ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate (PubChem CID 139915532) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
PubChem CID139915532
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
SMILESCCOC(=O)C1=C(C)N2CCCCC(C#N)=C2S1
InChIInChI=1S/C13H16N2O2S/c1-3-17-13(16)11-9(2)15-7-5-4-6-10(8-14)12(15)18-11/h3-7H2,1-2H3
InChIKeyGCFCKMBKBLTDAV-UHFFFAOYSA-N
XLogP2.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-2,8-dicarboxylate
CID 139915584
ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
CID 139915559
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane
CID 143040441
ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate
CID 15269492
ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate
CID 78274386
ethyl 2-(2-cyanoiminopiperidin-1-yl)acetate
CID 15034768
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate
CID 25221964

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate (CID 139915532) is ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate.
What is the SMILES notation for ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate is CCOC(=O)C1=C(C)N2CCCCC(C#N)=C2S1.
What is the InChIKey of ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
The InChIKey is GCFCKMBKBLTDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-17-13(16)11-9(2)15-7-5-4-6-10(8-14)12(15)18-11/h3-7H2,1-2H3.
What are the key properties of ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate?
ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate is sourced from PubChem (CID 139915532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).