1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid

C23H22N2O3S — CID 45338261

IUPAC1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C23H22N2O3S/c1-16-7-9-17(10-8-16)20-24-19(15-29-20)21(26)25-13-11-23(12-14-25,22(27)28)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,27,28)
InChIKeyQFEGENVPVYTNSD-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.38
Rot. Bonds4

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

1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45338261) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID45338261
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C23H22N2O3S/c1-16-7-9-17(10-8-16)20-24-19(15-29-20)21(26)25-13-11-23(12-14-25,22(27)28)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,27,28)
InChIKeyQFEGENVPVYTNSD-UHFFFAOYSA-N
XLogP4.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-methylfuran-2-yl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168461
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
furan-2-yl-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 34470311
[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976613
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
[4-(3-methylphenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 27049058
(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 55564448
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
4-hydroxy-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119251703
1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119136798
tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680
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-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid (CID 45338261) is 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid is Cc1ccc(-c2nc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is QFEGENVPVYTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-16-7-9-17(10-8-16)20-24-19(15-29-20)21(26)25-13-11-23(12-14-25,22(27)28)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,27,28).
What are the key properties of 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45338261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).