5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid

C12H16N2O3S — CID 103248610

IUPAC5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCCNC1=O
InChIInChI=1S/C12H16N2O3S/c1-7-8(5-10(18-7)12(16)17)6-14-9-3-2-4-13-11(9)15/h5,9,14H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyJVYUVFDHOHOAHG-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.12
Rot. Bonds4

About 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103248610) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103248610
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCCNC1=O
InChIInChI=1S/C12H16N2O3S/c1-7-8(5-10(18-7)12(16)17)6-14-9-3-2-4-13-11(9)15/h5,9,14H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyJVYUVFDHOHOAHG-UHFFFAOYSA-N
XLogP1.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103239487
3-[(2-ethylphenyl)methylamino]piperidin-2-one
CID 62392646
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
CID 79578454
3-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-2-one
CID 113356898
3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]piperidin-2-one
CID 62092113
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid
CID 134608514
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(2-aminophenyl)methylamino]piperidin-2-one
CID 66417485

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid (CID 103248610) is 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC1CCCNC1=O.
What is the InChIKey of 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is JVYUVFDHOHOAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-8(5-10(18-7)12(16)17)6-14-9-3-2-4-13-11(9)15/h5,9,14H,2-4,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103248610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).