[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

C18H18N4O4 — CID 9382297

IUPAC[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(-n3nccc3C)cc2)no1
InChIInChI=1S/C18H18N4O4/c1-11-8-9-19-22(11)15-6-4-14(5-7-15)18(24)25-13(3)17(23)20-16-10-12(2)26-21-16/h4-10,13H,1-3H3,(H,20,21,23)/t13-/m0/s1
InChIKeyKHERNXQKYGQVJF-ZDUSSCGKSA-N
MW354.37 g/mol
LogP2.66
Rot. Bonds5

About [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 9382297) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID9382297
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(-n3nccc3C)cc2)no1
InChIInChI=1S/C18H18N4O4/c1-11-8-9-19-22(11)15-6-4-14(5-7-15)18(24)25-13(3)17(23)20-16-10-12(2)26-21-16/h4-10,13H,1-3H3,(H,20,21,23)/t13-/m0/s1
InChIKeyKHERNXQKYGQVJF-ZDUSSCGKSA-N
XLogP2.66
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382298
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553639
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8544960
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553849
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553397
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 41013626
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679224

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (CID 9382297) is [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(-n3nccc3C)cc2)no1.
What is the InChIKey of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is KHERNXQKYGQVJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11-8-9-19-22(11)15-6-4-14(5-7-15)18(24)25-13(3)17(23)20-16-10-12(2)26-21-16/h4-10,13H,1-3H3,(H,20,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 354.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 9382297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).