tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate

C17H28N2O2S — CID 103695496

IUPACtert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCc1ccsc1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-11-14-6-4-5-7-15(14)18-10-13-8-9-22-12-13/h8-9,12,14-15,18H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyJGQOCAQVLCRBGD-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate

tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate (PubChem CID 103695496) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate
PubChem CID103695496
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCc1ccsc1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-11-14-6-4-5-7-15(14)18-10-13-8-9-22-12-13/h8-9,12,14-15,18H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyJGQOCAQVLCRBGD-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate (CID 103695496) is tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC1NCc1ccsc1.
What is the InChIKey of tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate?
The InChIKey is JGQOCAQVLCRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)21-16(20)19-11-14-6-4-5-7-15(14)18-10-13-8-9-22-12-13/h8-9,12,14-15,18H,4-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate has a molecular weight of 324.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(thiophen-3-ylmethylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 103695496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).