2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride

C22H34Cl2N2O2S — CID 68854584

IUPAC2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCOc1ccc2scc(C(CN3CCC(N)CC3)C3CCCCC3O)c2c1.Cl.Cl
InChIInChI=1S/C22H32N2O2S.2ClH/c1-26-16-6-7-22-18(12-16)20(14-27-22)19(17-4-2-3-5-21(17)25)13-24-10-8-15(23)9-11-24;;/h6-7,12,14-15,17,19,21,25H,2-5,8-11,13,23H2,1H3;2*1H
InChIKeyWPMRGBJQYXUMPV-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.81
Rot. Bonds5

About 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride

2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68854584) has the molecular formula C22H34Cl2N2O2S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68854584
Molecular FormulaC22H34Cl2N2O2S
Molecular Weight461.50 g/mol
Exact Mass460.17
IUPAC Name2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCOc1ccc2scc(C(CN3CCC(N)CC3)C3CCCCC3O)c2c1.Cl.Cl
InChIInChI=1S/C22H32N2O2S.2ClH/c1-26-16-6-7-22-18(12-16)20(14-27-22)19(17-4-2-3-5-21(17)25)13-24-10-8-15(23)9-11-24;;/h6-7,12,14-15,17,19,21,25H,2-5,8-11,13,23H2,1H3;2*1H
InChIKeyWPMRGBJQYXUMPV-UHFFFAOYSA-N
XLogP4.81
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 68854584) is 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride is COc1ccc2scc(C(CN3CCC(N)CC3)C3CCCCC3O)c2c1.Cl.Cl.
What is the InChIKey of 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is WPMRGBJQYXUMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S.2ClH/c1-26-16-6-7-22-18(12-16)20(14-27-22)19(17-4-2-3-5-21(17)25)13-24-10-8-15(23)9-11-24;;/h6-7,12,14-15,17,19,21,25H,2-5,8-11,13,23H2,1H3;2*1H.
What are the key properties of 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 461.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminopiperidin-1-yl)-1-(5-methoxy-1-benzothiophen-3-yl)ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68854584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).