5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid

C20H24N2O4S — CID 130473047

IUPAC5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC(OC(=O)C(NCc2ccc(C(=O)O)s2)c2ccccc2)CC1
InChIInChI=1S/C20H24N2O4S/c1-22-11-9-15(10-12-22)26-20(25)18(14-5-3-2-4-6-14)21-13-16-7-8-17(27-16)19(23)24/h2-8,15,18,21H,9-13H2,1H3,(H,23,24)
InChIKeyNJBBTMVAGFUAGM-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.91
Rot. Bonds7

About 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 130473047) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID130473047
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC(OC(=O)C(NCc2ccc(C(=O)O)s2)c2ccccc2)CC1
InChIInChI=1S/C20H24N2O4S/c1-22-11-9-15(10-12-22)26-20(25)18(14-5-3-2-4-6-14)21-13-16-7-8-17(27-16)19(23)24/h2-8,15,18,21H,9-13H2,1H3,(H,23,24)
InChIKeyNJBBTMVAGFUAGM-UHFFFAOYSA-N
XLogP2.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid (CID 130473047) is 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid is CN1CCC(OC(=O)C(NCc2ccc(C(=O)O)s2)c2ccccc2)CC1.
What is the InChIKey of 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is NJBBTMVAGFUAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-22-11-9-15(10-12-22)26-20(25)18(14-5-3-2-4-6-14)21-13-16-7-8-17(27-16)19(23)24/h2-8,15,18,21H,9-13H2,1H3,(H,23,24).
What are the key properties of 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 130473047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).