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

C17H28N2O2S — CID 103982485

IUPACtert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCc1ccsc1CNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O2S/c1-13-8-11-22-15(13)12-18-14-6-5-9-19(10-7-14)16(20)21-17(2,3)4/h8,11,14,18H,5-7,9-10,12H2,1-4H3
InChIKeyUSNXEACYIDDJKN-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate (PubChem CID 103982485) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
PubChem CID103982485
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCc1ccsc1CNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O2S/c1-13-8-11-22-15(13)12-18-14-6-5-9-19(10-7-14)16(20)21-17(2,3)4/h8,11,14,18H,5-7,9-10,12H2,1-4H3
InChIKeyUSNXEACYIDDJKN-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107256627
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
2-methoxy-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]ethanone
CID 43747569
1-[3-[(3-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 115697955
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate (CID 103982485) is tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate is Cc1ccsc1CNC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate?
The InChIKey is USNXEACYIDDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13-8-11-22-15(13)12-18-14-6-5-9-19(10-7-14)16(20)21-17(2,3)4/h8,11,14,18H,5-7,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate?
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 103982485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).