1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one

C21H22N2O3S — CID 86695636

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O3S/c1-25-16-9-6-10-17(26-2)21(16)15-8-5-12-20(24)23(15)13-19-22-14-7-3-4-11-18(14)27-19/h3-4,6-7,9-11,15H,5,8,12-13H2,1-2H3
InChIKeyOAZRKJVWHBACBD-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.57
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one

1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one (PubChem CID 86695636) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
PubChem CID86695636
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O3S/c1-25-16-9-6-10-17(26-2)21(16)15-8-5-12-20(24)23(15)13-19-22-14-7-3-4-11-18(14)27-19/h3-4,6-7,9-11,15H,5,8,12-13H2,1-2H3
InChIKeyOAZRKJVWHBACBD-UHFFFAOYSA-N
XLogP4.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one (CID 86695636) is 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The InChIKey is OAZRKJVWHBACBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-16-9-6-10-17(26-2)21(16)15-8-5-12-20(24)23(15)13-19-22-14-7-3-4-11-18(14)27-19/h3-4,6-7,9-11,15H,5,8,12-13H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one has a molecular weight of 382.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 86695636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).