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

C28H27NO3S — CID 5133728

IUPAC1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(OCc2ccccc2)c1)c1cc2ccccc2s1
InChIInChI=1S/C28H27NO3S/c30-28(31)24-14-6-7-16-29(24)27(26-18-21-11-4-5-15-25(21)33-26)22-12-8-13-23(17-22)32-19-20-9-2-1-3-10-20/h1-5,8-13,15,17-18,24,27H,6-7,14,16,19H2,(H,30,31)
InChIKeyCDUJXOIFWLVXLN-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.51
Rot. Bonds7

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

1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5133728) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5133728
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(OCc2ccccc2)c1)c1cc2ccccc2s1
InChIInChI=1S/C28H27NO3S/c30-28(31)24-14-6-7-16-29(24)27(26-18-21-11-4-5-15-25(21)33-26)22-12-8-13-23(17-22)32-19-20-9-2-1-3-10-20/h1-5,8-13,15,17-18,24,27H,6-7,14,16,19H2,(H,30,31)
InChIKeyCDUJXOIFWLVXLN-UHFFFAOYSA-N
XLogP6.51
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 ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100
1-[(3-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3911315
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[1-(3-phenylmethoxyphenyl)pentyl]piperidine-2-carboxylic acid
CID 4588574
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5133728) is 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(OCc2ccccc2)c1)c1cc2ccccc2s1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is CDUJXOIFWLVXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c30-28(31)24-14-6-7-16-29(24)27(26-18-21-11-4-5-15-25(21)33-26)22-12-8-13-23(17-22)32-19-20-9-2-1-3-10-20/h1-5,8-13,15,17-18,24,27H,6-7,14,16,19H2,(H,30,31).
What are the key properties of 1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 457.60 g/mol, XLogP of 6.51, 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-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5133728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).