3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride

C24H31ClN2S — CID 86678601

IUPAC3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride
SMILESCN(CCCC1(c2csc3ccccc23)CCCNC1)Cc1ccccc1.Cl
InChIInChI=1S/C24H30N2S.ClH/c1-26(17-20-9-3-2-4-10-20)16-8-14-24(13-7-15-25-19-24)22-18-27-23-12-6-5-11-21(22)23;/h2-6,9-12,18,25H,7-8,13-17,19H2,1H3;1H
InChIKeyFTJDQKVZVVZDDP-UHFFFAOYSA-N
MW415.05 g/mol
LogP5.86
Rot. Bonds7

About 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride

3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride (PubChem CID 86678601) has the molecular formula C24H31ClN2S and a molecular weight of 415.05 g/mol. Its IUPAC name is 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride
PubChem CID86678601
Molecular FormulaC24H31ClN2S
Molecular Weight415.05 g/mol
Exact Mass414.19
IUPAC Name3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride
SMILESCN(CCCC1(c2csc3ccccc23)CCCNC1)Cc1ccccc1.Cl
InChIInChI=1S/C24H30N2S.ClH/c1-26(17-20-9-3-2-4-10-20)16-8-14-24(13-7-15-25-19-24)22-18-27-23-12-6-5-11-21(22)23;/h2-6,9-12,18,25H,7-8,13-17,19H2,1H3;1H
InChIKeyFTJDQKVZVVZDDP-UHFFFAOYSA-N
XLogP5.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.05
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride (CID 86678601) is 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride is CN(CCCC1(c2csc3ccccc23)CCCNC1)Cc1ccccc1.Cl.
What is the InChIKey of 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride?
The InChIKey is FTJDQKVZVVZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S.ClH/c1-26(17-20-9-3-2-4-10-20)16-8-14-24(13-7-15-25-19-24)22-18-27-23-12-6-5-11-21(22)23;/h2-6,9-12,18,25H,7-8,13-17,19H2,1H3;1H.
What are the key properties of 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride?
3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride has a molecular weight of 415.05 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzothiophen-3-yl)piperidin-3-yl]-N-benzyl-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 86678601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).