2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid

C24H22N4O3S — CID 164706602

IUPAC2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)(CNc1nc(-c2ccc(Oc3ccccc3)cc2)c(-c2cncnc2)s1)C(=O)O
InChIInChI=1S/C24H22N4O3S/c1-24(2,22(29)30)14-27-23-28-20(21(32-23)17-12-25-15-26-13-17)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVSDNKWLDKFATGO-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.58
Rot. Bonds8

About 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid

2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 164706602) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID164706602
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)(CNc1nc(-c2ccc(Oc3ccccc3)cc2)c(-c2cncnc2)s1)C(=O)O
InChIInChI=1S/C24H22N4O3S/c1-24(2,22(29)30)14-27-23-28-20(21(32-23)17-12-25-15-26-13-17)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVSDNKWLDKFATGO-UHFFFAOYSA-N
XLogP5.58
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid
CID 174179545
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 164706690
N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxo-4-(4-phenoxyphenyl)butanamide
CID 126202408
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 164706764
5-(4-phenoxyphenyl)pyrimidine;propane
CID 153341834
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
N-[(4-methoxyphenyl)methyl]-5-phenoxy-4-phenyl-1,3-thiazol-2-amine
CID 72706434
2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
CID 174177672
methyl N-(4,5-diphenyl-1,3-thiazol-2-yl)carbamate
CID 1244319
4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 54029220
2-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-morpholin-4-ylethanone
CID 134141804

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 164706602) is 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)(CNc1nc(-c2ccc(Oc3ccccc3)cc2)c(-c2cncnc2)s1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is VSDNKWLDKFATGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-24(2,22(29)30)14-27-23-28-20(21(32-23)17-12-25-15-26-13-17)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid?
2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 446.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 164706602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).