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

C24H20N4O3S — CID 164706764

IUPAC1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cncnc3)s2)C1
InChIInChI=1S/C24H20N4O3S/c29-23(30)17-10-11-28(14-17)24-27-21(22(32-24)18-12-25-15-26-13-18)16-6-8-20(9-7-16)31-19-4-2-1-3-5-19/h1-9,12-13,15,17H,10-11,14H2,(H,29,30)
InChIKeyMBBDOSFSNHDSEU-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.97
Rot. Bonds6

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

1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 164706764) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID164706764
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cncnc3)s2)C1
InChIInChI=1S/C24H20N4O3S/c29-23(30)17-10-11-28(14-17)24-27-21(22(32-24)18-12-25-15-26-13-18)16-6-8-20(9-7-16)31-19-4-2-1-3-5-19/h1-9,12-13,15,17H,10-11,14H2,(H,29,30)
InChIKeyMBBDOSFSNHDSEU-UHFFFAOYSA-N
XLogP4.97
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 164706690
1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 171750255
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
2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid
CID 164706602
5-(5-cyclopropylpyrimidin-4-yl)-4-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-thiazole
CID 173186195
2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 134293284
ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 144819259
1-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 51063831
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440200
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048357

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 164706764) is 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cncnc3)s2)C1.
What is the InChIKey of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is MBBDOSFSNHDSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-23(30)17-10-11-28(14-17)24-27-21(22(32-24)18-12-25-15-26-13-18)16-6-8-20(9-7-16)31-19-4-2-1-3-5-19/h1-9,12-13,15,17H,10-11,14H2,(H,29,30).
What are the key properties of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 444.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164706764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).