3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C27H24FN3O4S — CID 67209645

IUPAC3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2csc(N(C)C(=O)C(CC(=O)O)Cc3ccccc3)n2)cn1
InChIInChI=1S/C27H24FN3O4S/c1-31(26(34)19(13-25(32)33)12-17-6-4-3-5-7-17)27-30-23(16-36-27)22-14-20(28)9-10-21(22)18-8-11-24(35-2)29-15-18/h3-11,14-16,19H,12-13H2,1-2H3,(H,32,33)
InChIKeyQYZRSFUJKHRSJX-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.32
Rot. Bonds9

About 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209645) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209645
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2csc(N(C)C(=O)C(CC(=O)O)Cc3ccccc3)n2)cn1
InChIInChI=1S/C27H24FN3O4S/c1-31(26(34)19(13-25(32)33)12-17-6-4-3-5-7-17)27-30-23(16-36-27)22-14-20(28)9-10-21(22)18-8-11-24(35-2)29-15-18/h3-11,14-16,19H,12-13H2,1-2H3,(H,32,33)
InChIKeyQYZRSFUJKHRSJX-UHFFFAOYSA-N
XLogP5.32
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209645) is 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(-c2ccc(F)cc2-c2csc(N(C)C(=O)C(CC(=O)O)Cc3ccccc3)n2)cn1.
What is the InChIKey of 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is QYZRSFUJKHRSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-31(26(34)19(13-25(32)33)12-17-6-4-3-5-7-17)27-30-23(16-36-27)22-14-20(28)9-10-21(22)18-8-11-24(35-2)29-15-18/h3-11,14-16,19H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).