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

C31H35N3O3S — CID 59128889

IUPAC5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CCCC(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C31H35N3O3S/c1-30(2,3)22-15-9-10-17-24(22)37-28-23(16-12-20-32-28)33-29-34-27(31(4,5)19-11-18-25(35)36)26(38-29)21-13-7-6-8-14-21/h6-10,12-17,20H,11,18-19H2,1-5H3,(H,33,34)(H,35,36)
InChIKeyDSKYGBUXOAEDLL-UHFFFAOYSA-N
MW529.71 g/mol
LogP8.57
Rot. Bonds10

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

5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid (PubChem CID 59128889) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid.

Molecular Properties

Compound Name5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid
PubChem CID59128889
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CCCC(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C31H35N3O3S/c1-30(2,3)22-15-9-10-17-24(22)37-28-23(16-12-20-32-28)33-29-34-27(31(4,5)19-11-18-25(35)36)26(38-29)21-13-7-6-8-14-21/h6-10,12-17,20H,11,18-19H2,1-5H3,(H,33,34)(H,35,36)
InChIKeyDSKYGBUXOAEDLL-UHFFFAOYSA-N
XLogP8.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid?
The IUPAC name of 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid (CID 59128889) is 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid.
What is the SMILES notation for 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid?
The canonical SMILES for 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CCCC(=O)O)c(-c2ccccc2)s1.
What is the InChIKey of 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid?
The InChIKey is DSKYGBUXOAEDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-30(2,3)22-15-9-10-17-24(22)37-28-23(16-12-20-32-28)33-29-34-27(31(4,5)19-11-18-25(35)36)26(38-29)21-13-7-6-8-14-21/h6-10,12-17,20H,11,18-19H2,1-5H3,(H,33,34)(H,35,36).
What are the key properties of 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid?
5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid has a molecular weight of 529.71 g/mol, XLogP of 8.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-5-phenyl-1,3-thiazol-4-yl]-5-methylhexanoic acid is sourced from PubChem (CID 59128889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).