1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C26H23N3O3S — CID 171750255

IUPAC1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cccnc3)s2)CC1
InChIInChI=1S/C26H23N3O3S/c30-25(31)19-12-15-29(16-13-19)26-28-23(24(33-26)20-5-4-14-27-17-20)18-8-10-22(11-9-18)32-21-6-2-1-3-7-21/h1-11,14,17,19H,12-13,15-16H2,(H,30,31)
InChIKeyMWHGZYWIBWBNDL-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.97
Rot. Bonds6

About 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 171750255) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID171750255
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cccnc3)s2)CC1
InChIInChI=1S/C26H23N3O3S/c30-25(31)19-12-15-29(16-13-19)26-28-23(24(33-26)20-5-4-14-27-17-20)18-8-10-22(11-9-18)32-21-6-2-1-3-7-21/h1-11,14,17,19H,12-13,15-16H2,(H,30,31)
InChIKeyMWHGZYWIBWBNDL-UHFFFAOYSA-N
XLogP5.97
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 164706764
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 164706690
3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 164706744
4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide
CID 85473211
5-(5-cyclopropylpyrimidin-4-yl)-4-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-thiazole
CID 173186195
piperidin-1-yl-[1-(5-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl]methanone
CID 53187334
1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 122047372
1-(2-pyridin-3-ylimidazo[1,2-a]pyridin-6-yl)piperidine-4-carboxylic acid
CID 117099169
4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806
1-[(5-phenoxy-2-pyridinyl)carbamoyl]piperidine-4-carboxylic acid
CID 122089479
1-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 51063831
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 171750255) is 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cccnc3)s2)CC1.
What is the InChIKey of 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is MWHGZYWIBWBNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-25(31)19-12-15-29(16-13-19)26-28-23(24(33-26)20-5-4-14-27-17-20)18-8-10-22(11-9-18)32-21-6-2-1-3-7-21/h1-11,14,17,19H,12-13,15-16H2,(H,30,31).
What are the key properties of 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 457.56 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171750255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).