tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate

C17H25N3O2S — CID 103724196

IUPACtert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NCc2cc(C#N)cs2)C1
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)22-16(21)20-7-5-4-6-14(11-20)19-10-15-8-13(9-18)12-23-15/h8,12,14,19H,4-7,10-11H2,1-3H3
InChIKeyFWNSPERMOXJDEG-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate

tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate (PubChem CID 103724196) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
PubChem CID103724196
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NCc2cc(C#N)cs2)C1
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)22-16(21)20-7-5-4-6-14(11-20)19-10-15-8-13(9-18)12-23-15/h8,12,14,19H,4-7,10-11H2,1-3H3
InChIKeyFWNSPERMOXJDEG-UHFFFAOYSA-N
XLogP3.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238392
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 103845450
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
CID 103739353
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 168608193
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate (CID 103724196) is tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(NCc2cc(C#N)cs2)C1.
What is the InChIKey of tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate?
The InChIKey is FWNSPERMOXJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-17(2,3)22-16(21)20-7-5-4-6-14(11-20)19-10-15-8-13(9-18)12-23-15/h8,12,14,19H,4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate?
tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 103724196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).