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

C22H28N2O4S — CID 154498155

IUPAC5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC(OC(=O)C(C)(CNCc2ccc(C(=O)O)s2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-22(16-6-4-3-5-7-16,21(27)28-17-10-12-24(2)13-11-17)15-23-14-18-8-9-19(29-18)20(25)26/h3-9,17,23H,10-15H2,1-2H3,(H,25,26)
InChIKeySDRALAWGIYCREZ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.13
Rot. Bonds8

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

5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 154498155) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID154498155
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC(OC(=O)C(C)(CNCc2ccc(C(=O)O)s2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-22(16-6-4-3-5-7-16,21(27)28-17-10-12-24(2)13-11-17)15-23-14-18-8-9-19(29-18)20(25)26/h3-9,17,23H,10-15H2,1-2H3,(H,25,26)
InChIKeySDRALAWGIYCREZ-UHFFFAOYSA-N
XLogP3.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid (CID 154498155) is 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid is CN1CCC(OC(=O)C(C)(CNCc2ccc(C(=O)O)s2)c2ccccc2)CC1.
What is the InChIKey of 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SDRALAWGIYCREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(16-6-4-3-5-7-16,21(27)28-17-10-12-24(2)13-11-17)15-23-14-18-8-9-19(29-18)20(25)26/h3-9,17,23H,10-15H2,1-2H3,(H,25,26).
What are the key properties of 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 416.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-methyl-3-(1-methylpiperidin-4-yl)oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 154498155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).