tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate

C16H24N2O3S — CID 104865992

IUPACtert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cncs1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-8-6-4-5-7-12(18)9-13(19)14-10-17-11-22-14/h10-12H,4-9H2,1-3H3
InChIKeyZTFJKWLXGSJESC-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate

tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate (PubChem CID 104865992) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
PubChem CID104865992
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cncs1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-8-6-4-5-7-12(18)9-13(19)14-10-17-11-22-14/h10-12H,4-9H2,1-3H3
InChIKeyZTFJKWLXGSJESC-UHFFFAOYSA-N
XLogP3.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854
tert-butyl (2R)-2-(1,3-thiazol-5-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97173735
tert-butyl (2R)-2-[3-(1,3-thiazol-5-ylmethoxy)propyl]piperidine-1-carboxylate
CID 97173288
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-(1,3-thiazol-5-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 71631448
tert-butyl (2S)-2-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173124
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate (CID 104865992) is tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cncs1.
What is the InChIKey of tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate?
The InChIKey is ZTFJKWLXGSJESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-8-6-4-5-7-12(18)9-13(19)14-10-17-11-22-14/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate?
tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate is sourced from PubChem (CID 104865992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).