3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane

C15H26N2S — CID 64869318

IUPAC3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(CCc2ccsc2)CCCN1
InChIInChI=1S/C15H26N2S/c1-15(2,3)14-11-17(8-4-7-16-14)9-5-13-6-10-18-12-13/h6,10,12,14,16H,4-5,7-9,11H2,1-3H3
InChIKeyXOSWVXYBPAGLKN-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.00
Rot. Bonds3

About 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane

3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (PubChem CID 64869318) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
PubChem CID64869318
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(CCc2ccsc2)CCCN1
InChIInChI=1S/C15H26N2S/c1-15(2,3)14-11-17(8-4-7-16-14)9-5-13-6-10-18-12-13/h6,10,12,14,16H,4-5,7-9,11H2,1-3H3
InChIKeyXOSWVXYBPAGLKN-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64856486
3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64858412
2,5-ditert-butyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64840895
3-methyl-1-(2-thiophen-3-ylethyl)pyrrolidine
CID 127001246
3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64872293
1-[1-(2-thiophen-3-ylethyl)azetidin-3-yl]piperazine
CID 66194837
3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 64869919
4-chloro-1-(2-thiophen-3-ylethyl)azepane
CID 130637760
2,5-ditert-butyl-1-(thiophen-3-ylmethyl)piperazine
CID 64842232
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (CID 64869318) is 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is CC(C)(C)C1CN(CCc2ccsc2)CCCN1.
What is the InChIKey of 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The InChIKey is XOSWVXYBPAGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-15(2,3)14-11-17(8-4-7-16-14)9-5-13-6-10-18-12-13/h6,10,12,14,16H,4-5,7-9,11H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane has a molecular weight of 266.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64869318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).