5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid

C21H26N2O4S — CID 138469811

IUPAC5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCN1CCC(COC(=O)C(NCc2cc(C(=O)O)cs2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-23-9-7-15(8-10-23)13-27-21(26)19(16-5-3-2-4-6-16)22-12-18-11-17(14-28-18)20(24)25/h2-6,11,14-15,19,22H,7-10,12-13H2,1H3,(H,24,25)
InChIKeyWQUZZCHKRIUHSV-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.16
Rot. Bonds8

About 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid

5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 138469811) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID138469811
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCN1CCC(COC(=O)C(NCc2cc(C(=O)O)cs2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-23-9-7-15(8-10-23)13-27-21(26)19(16-5-3-2-4-6-16)22-12-18-11-17(14-28-18)20(24)25/h2-6,11,14-15,19,22H,7-10,12-13H2,1H3,(H,24,25)
InChIKeyWQUZZCHKRIUHSV-UHFFFAOYSA-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-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid (CID 138469811) is 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid is CN1CCC(COC(=O)C(NCc2cc(C(=O)O)cs2)c2ccccc2)CC1.
What is the InChIKey of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is WQUZZCHKRIUHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-23-9-7-15(8-10-23)13-27-21(26)19(16-5-3-2-4-6-16)22-12-18-11-17(14-28-18)20(24)25/h2-6,11,14-15,19,22H,7-10,12-13H2,1H3,(H,24,25).
What are the key properties of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-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-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 138469811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).