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

C24H30N2O5S — CID 138469864

IUPAC5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC(COC(=O)C(c2ccccc2)N(Cc2ccc(C(=O)O)s2)C2COC2)CC1
InChIInChI=1S/C24H30N2O5S/c1-25-11-9-17(10-12-25)14-31-24(29)22(18-5-3-2-4-6-18)26(19-15-30-16-19)13-20-7-8-21(32-20)23(27)28/h2-8,17,19,22H,9-16H2,1H3,(H,27,28)
InChIKeyILMFAUBIHNPUKQ-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.27
Rot. Bonds9

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

5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 138469864) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID138469864
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN1CCC(COC(=O)C(c2ccccc2)N(Cc2ccc(C(=O)O)s2)C2COC2)CC1
InChIInChI=1S/C24H30N2O5S/c1-25-11-9-17(10-12-25)14-31-24(29)22(18-5-3-2-4-6-18)26(19-15-30-16-19)13-20-7-8-21(32-20)23(27)28/h2-8,17,19,22H,9-16H2,1H3,(H,27,28)
InChIKeyILMFAUBIHNPUKQ-UHFFFAOYSA-N
XLogP3.27
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid (CID 138469864) is 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid is CN1CCC(COC(=O)C(c2ccccc2)N(Cc2ccc(C(=O)O)s2)C2COC2)CC1.
What is the InChIKey of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ILMFAUBIHNPUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-25-11-9-17(10-12-25)14-31-24(29)22(18-5-3-2-4-6-18)26(19-15-30-16-19)13-20-7-8-21(32-20)23(27)28/h2-8,17,19,22H,9-16H2,1H3,(H,27,28).
What are the key properties of 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 458.58 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]-(oxetan-3-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138469864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).