[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride

C16H23ClN2OS — CID 120727500

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)C2Cc3ccccc3S2)C1
InChIInChI=1S/C16H22N2OS.ClH/c17-8-7-12-4-3-9-18(11-12)16(19)15-10-13-5-1-2-6-14(13)20-15;/h1-2,5-6,12,15H,3-4,7-11,17H2;1H
InChIKeyXHFLJQNYKJVIAL-UHFFFAOYSA-N
MW326.89 g/mol
LogP2.71
Rot. Bonds3

About [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride

[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 120727500) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID120727500
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)C2Cc3ccccc3S2)C1
InChIInChI=1S/C16H22N2OS.ClH/c17-8-7-12-4-3-9-18(11-12)16(19)15-10-13-5-1-2-6-14(13)20-15;/h1-2,5-6,12,15H,3-4,7-11,17H2;1H
InChIKeyXHFLJQNYKJVIAL-UHFFFAOYSA-N
XLogP2.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
CID 124739031
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 120727729
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95569108
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95341952
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95286595
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
[3-(2-aminoethyl)piperidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727554
2,3-dihydro-1H-inden-2-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 106703940

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 120727500) is [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride is Cl.NCCC1CCCN(C(=O)C2Cc3ccccc3S2)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is XHFLJQNYKJVIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c17-8-7-12-4-3-9-18(11-12)16(19)15-10-13-5-1-2-6-14(13)20-15;/h1-2,5-6,12,15H,3-4,7-11,17H2;1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120727500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).