tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate

C18H30N2O2S — CID 107249327

IUPACtert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
SMILESCCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1cccs1
InChIInChI=1S/C18H30N2O2S/c1-5-15(16-10-8-12-23-16)19-14-9-6-7-11-20(13-14)17(21)22-18(2,3)4/h8,10,12,14-15,19H,5-7,9,11,13H2,1-4H3
InChIKeyAHELBEXITPRLRM-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate

tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate (PubChem CID 107249327) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
PubChem CID107249327
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate
SMILESCCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1cccs1
InChIInChI=1S/C18H30N2O2S/c1-5-15(16-10-8-12-23-16)19-14-9-6-7-11-20(13-14)17(21)22-18(2,3)4/h8,10,12,14-15,19H,5-7,9,11,13H2,1-4H3
InChIKeyAHELBEXITPRLRM-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(1-thiophen-2-ylpropylamino)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-(1-thiophen-2-ylpropylamino)azetidine-1-carboxylate
CID 63303145
tert-butyl 4-[(1-thiophen-2-ylpropylamino)methyl]piperidine-1-carboxylate
CID 103730198
tert-butyl N-[3-(1-thiophen-2-ylpropylamino)cyclopentyl]carbamate
CID 103719850
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
tert-butyl 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 103801716
tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
CID 103783574
tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 103782677
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
methyl 3-(1-thiophen-2-ylethylamino)piperidine-1-carboxylate
CID 84588214
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate (CID 107249327) is tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate is CCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1cccs1.
What is the InChIKey of tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate?
The InChIKey is AHELBEXITPRLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-5-15(16-10-8-12-23-16)19-14-9-6-7-11-20(13-14)17(21)22-18(2,3)4/h8,10,12,14-15,19H,5-7,9,11,13H2,1-4H3.
What are the key properties of tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate?
tert-butyl 3-(1-thiophen-2-ylpropylamino)azepane-1-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 4.58, 4 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-2-ylpropylamino)azepane-1-carboxylate is sourced from PubChem (CID 107249327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).