1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane

C15H22N2S — CID 79226076

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane
SMILESCC1CN(CC2CSc3ccccc32)CCCN1
InChIInChI=1S/C15H22N2S/c1-12-9-17(8-4-7-16-12)10-13-11-18-15-6-3-2-5-14(13)15/h2-3,5-6,12-13,16H,4,7-11H2,1H3
InChIKeyYDIQFXCASVKSIU-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.56
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane (PubChem CID 79226076) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane
PubChem CID79226076
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane
SMILESCC1CN(CC2CSc3ccccc32)CCCN1
InChIInChI=1S/C15H22N2S/c1-12-9-17(8-4-7-16-12)10-13-11-18-15-6-3-2-5-14(13)15/h2-3,5-6,12-13,16H,4,7-11H2,1H3
InChIKeyYDIQFXCASVKSIU-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane (CID 79226076) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane is CC1CN(CC2CSc3ccccc32)CCCN1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane?
The InChIKey is YDIQFXCASVKSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-12-9-17(8-4-7-16-12)10-13-11-18-15-6-3-2-5-14(13)15/h2-3,5-6,12-13,16H,4,7-11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane has a molecular weight of 262.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 79226076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).