[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate

C18H17N3O4 — CID 23888336

IUPAC[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cc(C)ccn1
InChIInChI=1S/C18H17N3O4/c1-3-13(17(22)21-15-9-11(2)7-8-19-15)25-18(23)12-5-4-6-14-16(12)20-10-24-14/h4-10,13H,3H2,1-2H3,(H,19,21,22)
InChIKeyPFOGPDSZBWKGGA-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.11
Rot. Bonds5

About [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate

[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23888336) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23888336
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cc(C)ccn1
InChIInChI=1S/C18H17N3O4/c1-3-13(17(22)21-15-9-11(2)7-8-19-15)25-18(23)12-5-4-6-14-16(12)20-10-24-14/h4-10,13H,3H2,1-2H3,(H,19,21,22)
InChIKeyPFOGPDSZBWKGGA-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-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23774207
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279
[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23832083
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
2-ethyl-N-(4-methyl-2-pyridinyl)butanamide
CID 849589
[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23774273
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744818
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-pyridinyl)pentanamide
CID 61148599
2-amino-3-methyl-N-(4-methyl-2-pyridinyl)pentanamide
CID 76892276
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916024

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23888336) is [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is CCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cc(C)ccn1.
What is the InChIKey of [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is PFOGPDSZBWKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-13(17(22)21-15-9-11(2)7-8-19-15)25-18(23)12-5-4-6-14-16(12)20-10-24-14/h4-10,13H,3H2,1-2H3,(H,19,21,22).
What are the key properties of [1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-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-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23888336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).