3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

C19H25Cl3N2O2S — CID 172910767

IUPAC3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCN(Cc1sc2ccccc2c1Cl)CC1CC2(CCNCC2)C(=O)O1.Cl.Cl
InChIInChI=1S/C19H23ClN2O2S.2ClH/c1-22(12-16-17(20)14-4-2-3-5-15(14)25-16)11-13-10-19(18(23)24-13)6-8-21-9-7-19;;/h2-5,13,21H,6-12H2,1H3;2*1H
InChIKeyMECHILHJDLSHIH-UHFFFAOYSA-N
MW451.85 g/mol
LogP4.52
Rot. Bonds4

About 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (PubChem CID 172910767) has the molecular formula C19H25Cl3N2O2S and a molecular weight of 451.85 g/mol. Its IUPAC name is 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
PubChem CID172910767
Molecular FormulaC19H25Cl3N2O2S
Molecular Weight451.85 g/mol
Exact Mass450.07
IUPAC Name3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCN(Cc1sc2ccccc2c1Cl)CC1CC2(CCNCC2)C(=O)O1.Cl.Cl
InChIInChI=1S/C19H23ClN2O2S.2ClH/c1-22(12-16-17(20)14-4-2-3-5-15(14)25-16)11-13-10-19(18(23)24-13)6-8-21-9-7-19;;/h2-5,13,21H,6-12H2,1H3;2*1H
InChIKeyMECHILHJDLSHIH-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The IUPAC name of 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (CID 172910767) is 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.
What is the SMILES notation for 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The canonical SMILES for 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is CN(Cc1sc2ccccc2c1Cl)CC1CC2(CCNCC2)C(=O)O1.Cl.Cl.
What is the InChIKey of 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The InChIKey is MECHILHJDLSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S.2ClH/c1-22(12-16-17(20)14-4-2-3-5-15(14)25-16)11-13-10-19(18(23)24-13)6-8-21-9-7-19;;/h2-5,13,21H,6-12H2,1H3;2*1H.
What are the key properties of 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride has a molecular weight of 451.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is sourced from PubChem (CID 172910767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).