1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

C22H23NO2S — CID 3952628

IUPAC1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2csc3ccccc23)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H23NO2S/c1-15-6-4-7-16(12-15)21(23-11-5-8-17(13-23)22(24)25)19-14-26-20-10-3-2-9-18(19)20/h2-4,6-7,9-10,12,14,17,21H,5,8,11,13H2,1H3,(H,24,25)
InChIKeyHZXRDEFIEBQIQW-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.10
Rot. Bonds4

About 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3952628) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3952628
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2csc3ccccc23)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H23NO2S/c1-15-6-4-7-16(12-15)21(23-11-5-8-17(13-23)22(24)25)19-14-26-20-10-3-2-9-18(19)20/h2-4,6-7,9-10,12,14,17,21H,5,8,11,13H2,1H3,(H,24,25)
InChIKeyHZXRDEFIEBQIQW-UHFFFAOYSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3951188
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5204411
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid
CID 3582115
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3952628) is 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cccc(C(c2csc3ccccc23)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HZXRDEFIEBQIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-15-6-4-7-16(12-15)21(23-11-5-8-17(13-23)22(24)25)19-14-26-20-10-3-2-9-18(19)20/h2-4,6-7,9-10,12,14,17,21H,5,8,11,13H2,1H3,(H,24,25).
What are the key properties of 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3952628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).