1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one

C22H23NO3S — CID 69083767

IUPAC1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2sccc2c1
InChIInChI=1S/C22H23NO3S/c1-25-18-6-4-7-19(26-2)22(18)17-5-3-8-21(24)23(17)14-15-9-10-20-16(13-15)11-12-27-20/h4,6-7,9-13,17H,3,5,8,14H2,1-2H3
InChIKeyOICORZNDSGZRFF-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.17
Rot. Bonds5

About 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one

1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one (PubChem CID 69083767) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
PubChem CID69083767
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2sccc2c1
InChIInChI=1S/C22H23NO3S/c1-25-18-6-4-7-19(26-2)22(18)17-5-3-8-21(24)23(17)14-15-9-10-20-16(13-15)11-12-27-20/h4,6-7,9-13,17H,3,5,8,14H2,1-2H3
InChIKeyOICORZNDSGZRFF-UHFFFAOYSA-N
XLogP5.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The IUPAC name of 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one (CID 69083767) is 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The InChIKey is OICORZNDSGZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-25-18-6-4-7-19(26-2)22(18)17-5-3-8-21(24)23(17)14-15-9-10-20-16(13-15)11-12-27-20/h4,6-7,9-13,17H,3,5,8,14H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one has a molecular weight of 381.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 69083767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).