4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride

C18H20Cl2N4O3S — CID 87156165

IUPAC4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride
SMILESCl.Cl.O=CN1CCN(c2nc3ccc(O)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C18H18N4O3S.2ClH/c23-12-21-6-7-22(13(10-21)11-25-15-2-1-5-19-9-15)18-20-16-4-3-14(24)8-17(16)26-18;;/h1-5,8-9,12-13,24H,6-7,10-11H2;2*1H
InChIKeyXCONTMKMEQTEJF-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.97
Rot. Bonds5

About 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride

4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride (PubChem CID 87156165) has the molecular formula C18H20Cl2N4O3S and a molecular weight of 443.36 g/mol. Its IUPAC name is 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride.

Molecular Properties

Compound Name4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride
PubChem CID87156165
Molecular FormulaC18H20Cl2N4O3S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC Name4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride
SMILESCl.Cl.O=CN1CCN(c2nc3ccc(O)cc3s2)C(COc2cccnc2)C1
InChIInChI=1S/C18H18N4O3S.2ClH/c23-12-21-6-7-22(13(10-21)11-25-15-2-1-5-19-9-15)18-20-16-4-3-14(24)8-17(16)26-18;;/h1-5,8-9,12-13,24H,6-7,10-11H2;2*1H
InChIKeyXCONTMKMEQTEJF-UHFFFAOYSA-N
XLogP2.97
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride?
The IUPAC name of 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride (CID 87156165) is 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride.
What is the SMILES notation for 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride?
The canonical SMILES for 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride is Cl.Cl.O=CN1CCN(c2nc3ccc(O)cc3s2)C(COc2cccnc2)C1.
What is the InChIKey of 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride?
The InChIKey is XCONTMKMEQTEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S.2ClH/c23-12-21-6-7-22(13(10-21)11-25-15-2-1-5-19-9-15)18-20-16-4-3-14(24)8-17(16)26-18;;/h1-5,8-9,12-13,24H,6-7,10-11H2;2*1H.
What are the key properties of 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride?
4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride has a molecular weight of 443.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carbaldehyde;dihydrochloride is sourced from PubChem (CID 87156165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).