4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid

C18H21N3O3S — CID 131657853

IUPAC4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
SMILESCN(Cc1cccnc1)C1CCN(C(=O)c2ccsc2)C(C(=O)O)C1
InChIInChI=1S/C18H21N3O3S/c1-20(11-13-3-2-6-19-10-13)15-4-7-21(16(9-15)18(23)24)17(22)14-5-8-25-12-14/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3,(H,23,24)
InChIKeyRNLDOUCUTGNKBY-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.33
Rot. Bonds5

About 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid

4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid (PubChem CID 131657853) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
PubChem CID131657853
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
SMILESCN(Cc1cccnc1)C1CCN(C(=O)c2ccsc2)C(C(=O)O)C1
InChIInChI=1S/C18H21N3O3S/c1-20(11-13-3-2-6-19-10-13)15-4-7-21(16(9-15)18(23)24)17(22)14-5-8-25-12-14/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3,(H,23,24)
InChIKeyRNLDOUCUTGNKBY-UHFFFAOYSA-N
XLogP2.33
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-4-[methyl(pyridin-3-ylmethyl)amino]-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 124521604
1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171687944
1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171688622
1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155856159
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616
4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid
CID 134073770
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802418
(2R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid
CID 97415912
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741
[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 125000817
[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-thiophen-3-ylmethanone
CID 97382203
[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid (CID 131657853) is 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid is CN(Cc1cccnc1)C1CCN(C(=O)c2ccsc2)C(C(=O)O)C1.
What is the InChIKey of 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is RNLDOUCUTGNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-20(11-13-3-2-6-19-10-13)15-4-7-21(16(9-15)18(23)24)17(22)14-5-8-25-12-14/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3,(H,23,24).
What are the key properties of 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid?
4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 131657853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).