1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane

C17H24N2S — CID 64869945

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2csc3ccccc23)CCCN1
InChIInChI=1S/C17H24N2S/c1-3-17(2)13-19(10-6-9-18-17)11-14-12-20-16-8-5-4-7-15(14)16/h4-5,7-8,12,18H,3,6,9-11,13H2,1-2H3
InChIKeyLZSXTIXVMMDDGV-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.87
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane

1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64869945) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64869945
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2csc3ccccc23)CCCN1
InChIInChI=1S/C17H24N2S/c1-3-17(2)13-19(10-6-9-18-17)11-14-12-20-16-8-5-4-7-15(14)16/h4-5,7-8,12,18H,3,6,9-11,13H2,1-2H3
InChIKeyLZSXTIXVMMDDGV-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane (CID 64869945) is 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(Cc2csc3ccccc23)CCCN1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is LZSXTIXVMMDDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-3-17(2)13-19(10-6-9-18-17)11-14-12-20-16-8-5-4-7-15(14)16/h4-5,7-8,12,18H,3,6,9-11,13H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 288.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64869945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).