methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate

C17H15N3O4 — CID 774869

IUPACmethyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(NC(C)=O)c(N)cc3o2)cc1
InChIInChI=1S/C17H15N3O4/c1-9(21)19-13-8-14-15(7-12(13)18)24-16(20-14)10-3-5-11(6-4-10)17(22)23-2/h3-8H,18H2,1-2H3,(H,19,21)
InChIKeyHAJUMMLNBLQOJD-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.82
Rot. Bonds3

About methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate

methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate (PubChem CID 774869) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate
PubChem CID774869
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namemethyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(NC(C)=O)c(N)cc3o2)cc1
InChIInChI=1S/C17H15N3O4/c1-9(21)19-13-8-14-15(7-12(13)18)24-16(20-14)10-3-5-11(6-4-10)17(22)23-2/h3-8H,18H2,1-2H3,(H,19,21)
InChIKeyHAJUMMLNBLQOJD-UHFFFAOYSA-N
XLogP2.82
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate
CID 1100880
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
4-(6-amino-5-hydroxy-1,3-benzoxazol-2-yl)benzoic acid
CID 59831041
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
CID 138543419
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate (CID 774869) is methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3cc(NC(C)=O)c(N)cc3o2)cc1.
What is the InChIKey of methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is HAJUMMLNBLQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-9(21)19-13-8-14-15(7-12(13)18)24-16(20-14)10-3-5-11(6-4-10)17(22)23-2/h3-8H,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate?
methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate has a molecular weight of 325.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 774869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).