1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride

C23H29Cl2N3O2S — CID 19749572

IUPAC1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride
SMILESCC1Oc2ccccc2OC1C(C)(N)C1CCN(c2nc3ccccc3s2)CC1.Cl.Cl
InChIInChI=1S/C23H27N3O2S.2ClH/c1-15-21(28-19-9-5-4-8-18(19)27-15)23(2,24)16-11-13-26(14-12-16)22-25-17-7-3-6-10-20(17)29-22;;/h3-10,15-16,21H,11-14,24H2,1-2H3;2*1H
InChIKeyWAPKWEVUDMAOOC-UHFFFAOYSA-N
MW482.48 g/mol
LogP5.30
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride (PubChem CID 19749572) has the molecular formula C23H29Cl2N3O2S and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride
PubChem CID19749572
Molecular FormulaC23H29Cl2N3O2S
Molecular Weight482.48 g/mol
Exact Mass481.14
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride
SMILESCC1Oc2ccccc2OC1C(C)(N)C1CCN(c2nc3ccccc3s2)CC1.Cl.Cl
InChIInChI=1S/C23H27N3O2S.2ClH/c1-15-21(28-19-9-5-4-8-18(19)27-15)23(2,24)16-11-13-26(14-12-16)22-25-17-7-3-6-10-20(17)29-22;;/h3-10,15-16,21H,11-14,24H2,1-2H3;2*1H
InChIKeyWAPKWEVUDMAOOC-UHFFFAOYSA-N
XLogP5.30
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride (CID 19749572) is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride is CC1Oc2ccccc2OC1C(C)(N)C1CCN(c2nc3ccccc3s2)CC1.Cl.Cl.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride?
The InChIKey is WAPKWEVUDMAOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.2ClH/c1-15-21(28-19-9-5-4-8-18(19)27-15)23(2,24)16-11-13-26(14-12-16)22-25-17-7-3-6-10-20(17)29-22;;/h3-10,15-16,21H,11-14,24H2,1-2H3;2*1H.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride?
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride has a molecular weight of 482.48 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 19749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).