1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid

C25H27NO4S — CID 5244582

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccsc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C25H27NO4S/c1-29-23-15-20(7-8-22(23)30-16-18-5-3-2-4-6-18)24(21-11-14-31-17-21)26-12-9-19(10-13-26)25(27)28/h2-8,11,14-15,17,19,24H,9-10,12-13,16H2,1H3,(H,27,28)
InChIKeyMKCGUZKFMBRIPV-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.22
Rot. Bonds8

About 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid

1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 5244582) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
PubChem CID5244582
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccsc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C25H27NO4S/c1-29-23-15-20(7-8-22(23)30-16-18-5-3-2-4-6-18)24(21-11-14-31-17-21)26-12-9-19(10-13-26)25(27)28/h2-8,11,14-15,17,19,24H,9-10,12-13,16H2,1H3,(H,27,28)
InChIKeyMKCGUZKFMBRIPV-UHFFFAOYSA-N
XLogP5.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3398216
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid (CID 5244582) is 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid is COc1cc(C(c2ccsc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is MKCGUZKFMBRIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-29-23-15-20(7-8-22(23)30-16-18-5-3-2-4-6-18)24(21-11-14-31-17-21)26-12-9-19(10-13-26)25(27)28/h2-8,11,14-15,17,19,24H,9-10,12-13,16H2,1H3,(H,27,28).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid?
1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 437.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5244582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).