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

C25H23NO2S — CID 4542045

IUPAC1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C25H23NO2S/c27-25(28)21-13-5-6-15-26(21)24(23-16-18-9-2-4-14-22(18)29-23)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-12,14,16,21,24H,5-6,13,15H2,(H,27,28)
InChIKeyDQQIHRZQEZJJMR-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.08
Rot. Bonds4

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

1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 4542045) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
PubChem CID4542045
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C25H23NO2S/c27-25(28)21-13-5-6-15-26(21)24(23-16-18-9-2-4-14-22(18)29-23)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-12,14,16,21,24H,5-6,13,15H2,(H,27,28)
InChIKeyDQQIHRZQEZJJMR-UHFFFAOYSA-N
XLogP6.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4986839
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid (CID 4542045) is 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cc2ccccc2s1)c1cccc2ccccc12.
What is the InChIKey of 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is DQQIHRZQEZJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c27-25(28)21-13-5-6-15-26(21)24(23-16-18-9-2-4-14-22(18)29-23)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-12,14,16,21,24H,5-6,13,15H2,(H,27,28).
What are the key properties of 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4542045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).