3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid

C29H31N3O3S — CID 59128886

IUPAC3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C29H31N3O3S/c1-28(2,3)20-14-9-10-16-22(20)35-26-21(15-11-17-30-26)31-27-32-25(29(4,5)18-23(33)34)24(36-27)19-12-7-6-8-13-19/h6-17H,18H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyLGUMZZDDXJXMMC-UHFFFAOYSA-N
MW501.65 g/mol
LogP7.79
Rot. Bonds8

About 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid

3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid (PubChem CID 59128886) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid
PubChem CID59128886
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C29H31N3O3S/c1-28(2,3)20-14-9-10-16-22(20)35-26-21(15-11-17-30-26)31-27-32-25(29(4,5)18-23(33)34)24(36-27)19-12-7-6-8-13-19/h6-17H,18H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyLGUMZZDDXJXMMC-UHFFFAOYSA-N
XLogP7.79
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid (CID 59128886) is 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)c(-c2ccccc2)s1.
What is the InChIKey of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The InChIKey is LGUMZZDDXJXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-28(2,3)20-14-9-10-16-22(20)35-26-21(15-11-17-30-26)31-27-32-25(29(4,5)18-23(33)34)24(36-27)19-12-7-6-8-13-19/h6-17H,18H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid?
3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid has a molecular weight of 501.65 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 59128886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).