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

C20H20N2O2S — CID 4290009

IUPAC1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccnc1)c1cc2ccccc2s1
InChIInChI=1S/C20H20N2O2S/c23-20(24)16-8-3-4-11-22(16)19(15-7-5-10-21-13-15)18-12-14-6-1-2-9-17(14)25-18/h1-2,5-7,9-10,12-13,16,19H,3-4,8,11H2,(H,23,24)
InChIKeyBSHICPCKCKNIPV-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.32
Rot. Bonds4

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

1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 4290009) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
PubChem CID4290009
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccnc1)c1cc2ccccc2s1
InChIInChI=1S/C20H20N2O2S/c23-20(24)16-8-3-4-11-22(16)19(15-7-5-10-21-13-15)18-12-14-6-1-2-9-17(14)25-18/h1-2,5-7,9-10,12-13,16,19H,3-4,8,11H2,(H,23,24)
InChIKeyBSHICPCKCKNIPV-UHFFFAOYSA-N
XLogP4.32
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3990100
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[pyridin-3-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4660480
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[(2-chlorophenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5160603
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
1-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3942508
1-[(5-ethyl-2-pyridinyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4261190
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4009744

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid (CID 4290009) is 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccnc1)c1cc2ccccc2s1.
What is the InChIKey of 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is BSHICPCKCKNIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-20(24)16-8-3-4-11-22(16)19(15-7-5-10-21-13-15)18-12-14-6-1-2-9-17(14)25-18/h1-2,5-7,9-10,12-13,16,19H,3-4,8,11H2,(H,23,24).
What are the key properties of 1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 4.32, 4 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(pyridin-3-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4290009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).