1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C28H27NO3S — CID 4210181

IUPAC1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(OCc3ccccc3)cc2)c2cc3ccccc3s2)C1
InChIInChI=1S/C28H27NO3S/c30-28(31)23-10-6-16-29(18-23)27(26-17-22-9-4-5-11-25(22)33-26)21-12-14-24(15-13-21)32-19-20-7-2-1-3-8-20/h1-5,7-9,11-15,17,23,27H,6,10,16,18-19H2,(H,30,31)
InChIKeyZYNDFKCBAMAWHP-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.37
Rot. Bonds7

About 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4210181) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4210181
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(OCc3ccccc3)cc2)c2cc3ccccc3s2)C1
InChIInChI=1S/C28H27NO3S/c30-28(31)23-10-6-16-29(18-23)27(26-17-22-9-4-5-11-25(22)33-26)21-12-14-24(15-13-21)32-19-20-7-2-1-3-8-20/h1-5,7-9,11-15,17,23,27H,6,10,16,18-19H2,(H,30,31)
InChIKeyZYNDFKCBAMAWHP-UHFFFAOYSA-N
XLogP6.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279685
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(5-ethylthiophen-2-yl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4213640
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4210181) is 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(OCc3ccccc3)cc2)c2cc3ccccc3s2)C1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ZYNDFKCBAMAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c30-28(31)23-10-6-16-29(18-23)27(26-17-22-9-4-5-11-25(22)33-26)21-12-14-24(15-13-21)32-19-20-7-2-1-3-8-20/h1-5,7-9,11-15,17,23,27H,6,10,16,18-19H2,(H,30,31).
What are the key properties of 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 457.60 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4210181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).