5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid

C21H26N2O4S — CID 138469805

IUPAC5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC[C@@H](COC(=O)C(NCc2ccc(C(=O)O)s2)c2ccccc2)C1
InChIInChI=1S/C21H26N2O4S/c1-23-11-5-6-15(13-23)14-27-21(26)19(16-7-3-2-4-8-16)22-12-17-9-10-18(28-17)20(24)25/h2-4,7-10,15,19,22H,5-6,11-14H2,1H3,(H,24,25)/t15-,19?/m1/s1
InChIKeyFDZOYKBRLMKQCV-NYRJJRHWSA-N
MW402.52 g/mol
LogP3.16
Rot. Bonds8

About 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 138469805) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID138469805
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC[C@@H](COC(=O)C(NCc2ccc(C(=O)O)s2)c2ccccc2)C1
InChIInChI=1S/C21H26N2O4S/c1-23-11-5-6-15(13-23)14-27-21(26)19(16-7-3-2-4-8-16)22-12-17-9-10-18(28-17)20(24)25/h2-4,7-10,15,19,22H,5-6,11-14H2,1H3,(H,24,25)/t15-,19?/m1/s1
InChIKeyFDZOYKBRLMKQCV-NYRJJRHWSA-N
XLogP3.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid (CID 138469805) is 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid is CN1CCC[C@@H](COC(=O)C(NCc2ccc(C(=O)O)s2)c2ccccc2)C1.
What is the InChIKey of 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FDZOYKBRLMKQCV-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-23-11-5-6-15(13-23)14-27-21(26)19(16-7-3-2-4-8-16)22-12-17-9-10-18(28-17)20(24)25/h2-4,7-10,15,19,22H,5-6,11-14H2,1H3,(H,24,25)/t15-,19?/m1/s1.
What are the key properties of 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[[(3R)-1-methylpiperidin-3-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138469805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).