(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

C17H20N2O4S — CID 122116283

IUPAC(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2nc(CC(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cs2)o1
InChIInChI=1S/C17H20N2O4S/c1-10-5-6-14(23-10)16-18-12(9-24-16)8-15(20)19-7-3-4-13(11(19)2)17(21)22/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyJJOYAFCRPVLVTM-DGCLKSJQSA-N
MW348.42 g/mol
LogP2.97
Rot. Bonds4

About (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 122116283) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID122116283
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2nc(CC(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cs2)o1
InChIInChI=1S/C17H20N2O4S/c1-10-5-6-14(23-10)16-18-12(9-24-16)8-15(20)19-7-3-4-13(11(19)2)17(21)22/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyJJOYAFCRPVLVTM-DGCLKSJQSA-N
XLogP2.97
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119355602
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 119650689
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-1-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 119036636
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136952
1-(4-methoxypiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 56811934
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 28819374
1-(4-aminopiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119375215
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119595120
2-methyl-N-[1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidin-3-yl]propanamide
CID 51132636
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183
(2R,3R)-1-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116412
1-(4-tert-butyl-3-hydroxypiperidin-1-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 75447508

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (CID 122116283) is (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is Cc1ccc(-c2nc(CC(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cs2)o1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is JJOYAFCRPVLVTM-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-5-6-14(23-10)16-18-12(9-24-16)8-15(20)19-7-3-4-13(11(19)2)17(21)22/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).