3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane

C15H26N2S — CID 64871653

IUPAC3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCCC1(CC)CN(Cc2cccs2)C(C)CCN1
InChIInChI=1S/C15H26N2S/c1-4-15(5-2)12-17(13(3)8-9-16-15)11-14-7-6-10-18-14/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3
InChIKeyAZIQJOULWBPKTI-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.49
Rot. Bonds4

About 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane

3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 64871653) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID64871653
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCCC1(CC)CN(Cc2cccs2)C(C)CCN1
InChIInChI=1S/C15H26N2S/c1-4-15(5-2)12-17(13(3)8-9-16-15)11-14-7-6-10-18-14/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3
InChIKeyAZIQJOULWBPKTI-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane (CID 64871653) is 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is CCC1(CC)CN(Cc2cccs2)C(C)CCN1.
What is the InChIKey of 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is AZIQJOULWBPKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-15(5-2)12-17(13(3)8-9-16-15)11-14-7-6-10-18-14/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane?
3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 266.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).