1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid

C21H20N2O4S — CID 119168461

IUPAC1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cs2)o1
InChIInChI=1S/C21H20N2O4S/c1-14-7-8-17(27-14)18-22-16(13-28-18)19(24)23-11-9-21(10-12-23,20(25)26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeyJMXVZTYGMRALRR-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.97
Rot. Bonds4

About 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168461) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168461
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cs2)o1
InChIInChI=1S/C21H20N2O4S/c1-14-7-8-17(27-14)18-22-16(13-28-18)19(24)23-11-9-21(10-12-23,20(25)26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeyJMXVZTYGMRALRR-UHFFFAOYSA-N
XLogP3.97
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 45338261
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 38487794
[4-(methylaminomethyl)piperidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119546890
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120747391
(3-hydroxypiperidin-1-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 110889567
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 120743040
[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 95591962
(2S)-1-[1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 51962685
1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168191
1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119136798
[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 99778983
3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256774

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid (CID 119168461) is 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid is Cc1ccc(-c2nc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cs2)o1.
What is the InChIKey of 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is JMXVZTYGMRALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-7-8-17(27-14)18-22-16(13-28-18)19(24)23-11-9-21(10-12-23,20(25)26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,25,26).
What are the key properties of 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).