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

C14H24N2S — CID 64872293

IUPAC3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2cccs2)CCCN1
InChIInChI=1S/C14H24N2S/c1-14(2,3)13-11-16(8-5-7-15-13)10-12-6-4-9-17-12/h4,6,9,13,15H,5,7-8,10-11H2,1-3H3
InChIKeyJGECDCWOKCTDMW-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.96
Rot. Bonds2

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

3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 64872293) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID64872293
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(Cc2cccs2)CCCN1
InChIInChI=1S/C14H24N2S/c1-14(2,3)13-11-16(8-5-7-15-13)10-12-6-4-9-17-12/h4,6,9,13,15H,5,7-8,10-11H2,1-3H3
InChIKeyJGECDCWOKCTDMW-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (CID 64872293) is 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is CC(C)(C)C1CN(Cc2cccs2)CCCN1.
What is the InChIKey of 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is JGECDCWOKCTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-14(2,3)13-11-16(8-5-7-15-13)10-12-6-4-9-17-12/h4,6,9,13,15H,5,7-8,10-11H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 252.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64872293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).