[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

C18H17N3O4 — CID 23774273

IUPAC[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1cccc(C)n1
InChIInChI=1S/C18H17N3O4/c1-3-14(17(22)21-16-6-4-5-11(2)20-16)25-18(23)12-7-8-13-15(9-12)24-10-19-13/h4-10,14H,3H2,1-2H3,(H,20,21,22)
InChIKeyJCFUZYCTZVLGFI-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.11
Rot. Bonds5

About [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23774273) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23774273
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1cccc(C)n1
InChIInChI=1S/C18H17N3O4/c1-3-14(17(22)21-16-6-4-5-11(2)20-16)25-18(23)12-7-8-13-15(9-12)24-10-19-13/h4-10,14H,3H2,1-2H3,(H,20,21,22)
InChIKeyJCFUZYCTZVLGFI-UHFFFAOYSA-N
XLogP3.11
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 25035689
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23744947
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23888336
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23774317
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
2-ethyl-N-(6-methyl-2-pyridinyl)butanamide
CID 5060766
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010

Frequently Asked Questions

What is the IUPAC name of [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23774273) is [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is CCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1cccc(C)n1.
What is the InChIKey of [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is JCFUZYCTZVLGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-14(17(22)21-16-6-4-5-11(2)20-16)25-18(23)12-7-8-13-15(9-12)24-10-19-13/h4-10,14H,3H2,1-2H3,(H,20,21,22).
What are the key properties of [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23774273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).