tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate

C13H19ClN2O2S — CID 138670645

IUPACtert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2sc(Cl)nc21
InChIInChI=1S/C13H19ClN2O2S/c1-8-7-16(12(17)18-13(2,3)4)6-5-9-10(8)15-11(14)19-9/h8H,5-7H2,1-4H3
InChIKeyXBUXDBVFJFPPAR-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.69
Rot. Bonds

About tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate

tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate (PubChem CID 138670645) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
PubChem CID138670645
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Nametert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2sc(Cl)nc21
InChIInChI=1S/C13H19ClN2O2S/c1-8-7-16(12(17)18-13(2,3)4)6-5-9-10(8)15-11(14)19-9/h8H,5-7H2,1-4H3
InChIKeyXBUXDBVFJFPPAR-UHFFFAOYSA-N
XLogP3.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate with MolForge

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Related Compounds

tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006353
tert-butyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155164146
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006308
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
tert-butyl (9S)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl (9R)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;methane
CID 158052304
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 2-chloro-6-silylidenespiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 174038733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate (CID 138670645) is tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCc2sc(Cl)nc21.
What is the InChIKey of tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is XBUXDBVFJFPPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-8-7-16(12(17)18-13(2,3)4)6-5-9-10(8)15-11(14)19-9/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 302.83 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 138670645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).