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

C12H19N3O2S — CID 84712457

IUPACtert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N)sc2CC1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-6-4-8-9(5-7-15)18-10(13)14-8/h4-7H2,1-3H3,(H2,13,14)
InChIKeyCIEFBAXZZCPNLH-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.06
Rot. Bonds

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

tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate (PubChem CID 84712457) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
PubChem CID84712457
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N)sc2CC1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-6-4-8-9(5-7-15)18-10(13)14-8/h4-7H2,1-3H3,(H2,13,14)
InChIKeyCIEFBAXZZCPNLH-UHFFFAOYSA-N
XLogP2.06
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 2-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 138670636
tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 19969900
tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
CID 131168226
tert-butyl 2-(2-methoxyethylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62957691
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
CID 88986772
CID 88986772
tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 138670645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate (CID 84712457) is tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(N)sc2CC1.
What is the InChIKey of tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is CIEFBAXZZCPNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-6-4-8-9(5-7-15)18-10(13)14-8/h4-7H2,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 84712457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).