5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C13H18N2O3S — CID 63377926

IUPAC5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESNC(=O)CC1CCN(Cc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C13H18N2O3S/c14-12(16)7-9-3-5-15(6-4-9)8-10-1-2-11(19-10)13(17)18/h1-2,9H,3-8H2,(H2,14,16)(H,17,18)
InChIKeyCVBJPQDMJYVZNI-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.53
Rot. Bonds5

About 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 63377926) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID63377926
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESNC(=O)CC1CCN(Cc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C13H18N2O3S/c14-12(16)7-9-3-5-15(6-4-9)8-10-1-2-11(19-10)13(17)18/h1-2,9H,3-8H2,(H2,14,16)(H,17,18)
InChIKeyCVBJPQDMJYVZNI-UHFFFAOYSA-N
XLogP1.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 60978074
5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378027
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 114679118
5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid
CID 63378316
2-[1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]piperidin-4-yl]acetamide
CID 54989569
5-(1,3-dihydroisoindol-2-ylmethyl)thiophene-2-carboxylic acid
CID 63378241
5-[[(3R)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861568
5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861570
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377774
2-[1-[(3-aminophenyl)methyl]piperidin-4-yl]acetamide
CID 54990221
1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 50896517

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 63377926) is 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is NC(=O)CC1CCN(Cc2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is CVBJPQDMJYVZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-12(16)7-9-3-5-15(6-4-9)8-10-1-2-11(19-10)13(17)18/h1-2,9H,3-8H2,(H2,14,16)(H,17,18).
What are the key properties of 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).