tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate

C17H28N2O2S — CID 103783574

IUPACtert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
SMILESCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1ccsc1
InChIInChI=1S/C17H28N2O2S/c1-13(14-8-10-22-12-14)18-15-7-5-6-9-19(11-15)16(20)21-17(2,3)4/h8,10,12-13,15,18H,5-7,9,11H2,1-4H3
InChIKeyHONIYKJOMMYZKF-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate

tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate (PubChem CID 103783574) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
PubChem CID103783574
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
SMILESCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1ccsc1
InChIInChI=1S/C17H28N2O2S/c1-13(14-8-10-22-12-14)18-15-7-5-6-9-19(11-15)16(20)21-17(2,3)4/h8,10,12-13,15,18H,5-7,9,11H2,1-4H3
InChIKeyHONIYKJOMMYZKF-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617
tert-butyl (3S)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563343
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563340
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
tert-butyl (3R)-3-[1-(furan-2-yl)ethylamino]piperidine-1-carboxylate
CID 71633316
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
CID 107249327
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
CID 113261588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate (CID 103783574) is tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate is CC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1ccsc1.
What is the InChIKey of tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate?
The InChIKey is HONIYKJOMMYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13(14-8-10-22-12-14)18-15-7-5-6-9-19(11-15)16(20)21-17(2,3)4/h8,10,12-13,15,18H,5-7,9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate?
tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate is sourced from PubChem (CID 103783574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).