2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C27H25N3O3S — CID 141265932

IUPAC2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(-c2ccccc2-c2csc(N(C)C(=O)CC(Cc3ccccc3)C(=O)O)n2)cn1
InChIInChI=1S/C27H25N3O3S/c1-18-12-13-20(16-28-18)22-10-6-7-11-23(22)24-17-34-27(29-24)30(2)25(31)15-21(26(32)33)14-19-8-4-3-5-9-19/h3-13,16-17,21H,14-15H2,1-2H3,(H,32,33)
InChIKeyOYEOQVMCBXAGKU-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.48
Rot. Bonds8

About 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 141265932) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID141265932
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(-c2ccccc2-c2csc(N(C)C(=O)CC(Cc3ccccc3)C(=O)O)n2)cn1
InChIInChI=1S/C27H25N3O3S/c1-18-12-13-20(16-28-18)22-10-6-7-11-23(22)24-17-34-27(29-24)30(2)25(31)15-21(26(32)33)14-19-8-4-3-5-9-19/h3-13,16-17,21H,14-15H2,1-2H3,(H,32,33)
InChIKeyOYEOQVMCBXAGKU-UHFFFAOYSA-N
XLogP5.48
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 141265932) is 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is Cc1ccc(-c2ccccc2-c2csc(N(C)C(=O)CC(Cc3ccccc3)C(=O)O)n2)cn1.
What is the InChIKey of 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is OYEOQVMCBXAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-18-12-13-20(16-28-18)22-10-6-7-11-23(22)24-17-34-27(29-24)30(2)25(31)15-21(26(32)33)14-19-8-4-3-5-9-19/h3-13,16-17,21H,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 471.58 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[methyl-[4-[2-(6-methyl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 141265932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).