1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid

C24H25NO3S — CID 3463059

IUPAC1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C24H25NO3S/c26-24(27)21-12-4-5-14-25(21)23(22-13-7-15-29-22)19-10-6-11-20(16-19)28-17-18-8-2-1-3-9-18/h1-3,6-11,13,15-16,21,23H,4-5,12,14,17H2,(H,26,27)
InChIKeyRABYCTGUOYFLRW-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.36
Rot. Bonds7

About 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid

1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3463059) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3463059
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C24H25NO3S/c26-24(27)21-12-4-5-14-25(21)23(22-13-7-15-29-22)19-10-6-11-20(16-19)28-17-18-8-2-1-3-9-18/h1-3,6-11,13,15-16,21,23H,4-5,12,14,17H2,(H,26,27)
InChIKeyRABYCTGUOYFLRW-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (CID 3463059) is 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(OCc2ccccc2)c1)c1cccs1.
What is the InChIKey of 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is RABYCTGUOYFLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c26-24(27)21-12-4-5-14-25(21)23(22-13-7-15-29-22)19-10-6-11-20(16-19)28-17-18-8-2-1-3-9-18/h1-3,6-11,13,15-16,21,23H,4-5,12,14,17H2,(H,26,27).
What are the key properties of 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3463059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).