3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane

C16H28N2S — CID 64869758

IUPAC3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(CC)(CC)C2)s1
InChIInChI=1S/C16H28N2S/c1-4-14-8-9-15(19-14)12-18-11-7-10-17-16(5-2,6-3)13-18/h8-9,17H,4-7,10-13H2,1-3H3
InChIKeyGEMYKYXBXPMMIC-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.66
Rot. Bonds5

About 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane

3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 64869758) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID64869758
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(CC)(CC)C2)s1
InChIInChI=1S/C16H28N2S/c1-4-14-8-9-15(19-14)12-18-11-7-10-17-16(5-2,6-3)13-18/h8-9,17H,4-7,10-13H2,1-3H3
InChIKeyGEMYKYXBXPMMIC-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (CID 64869758) is 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is CCc1ccc(CN2CCCNC(CC)(CC)C2)s1.
What is the InChIKey of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is GEMYKYXBXPMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-4-14-8-9-15(19-14)12-18-11-7-10-17-16(5-2,6-3)13-18/h8-9,17H,4-7,10-13H2,1-3H3.
What are the key properties of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 280.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).