tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate

C16H27N3O2S — CID 107249463

IUPACtert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NCc2sccc2N)C1
InChIInChI=1S/C16H27N3O2S/c1-16(2,3)21-15(20)19-8-5-4-6-12(11-19)18-10-14-13(17)7-9-22-14/h7,9,12,18H,4-6,8,10-11,17H2,1-3H3
InChIKeyNTOLUAKDQJUSFS-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate

tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate (PubChem CID 107249463) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
PubChem CID107249463
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NCc2sccc2N)C1
InChIInChI=1S/C16H27N3O2S/c1-16(2,3)21-15(20)19-8-5-4-6-12(11-19)18-10-14-13(17)7-9-22-14/h7,9,12,18H,4-6,8,10-11,17H2,1-3H3
InChIKeyNTOLUAKDQJUSFS-UHFFFAOYSA-N
XLogP3.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
CID 107249854
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
1-[4-[(3-aminothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 66387768
tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103724196
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
CID 103739353
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 66738148
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
CID 107249327
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate (CID 107249463) is tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(NCc2sccc2N)C1.
What is the InChIKey of tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate?
The InChIKey is NTOLUAKDQJUSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-16(2,3)21-15(20)19-8-5-4-6-12(11-19)18-10-14-13(17)7-9-22-14/h7,9,12,18H,4-6,8,10-11,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate?
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate has a molecular weight of 325.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 107249463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).