ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate

C13H12N4O4 — CID 158973706

IUPACethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Nc2nc3cc(C)ccc3o2)o1
InChIInChI=1S/C13H12N4O4/c1-3-19-11(18)10-16-17-13(21-10)15-12-14-8-6-7(2)4-5-9(8)20-12/h4-6H,3H2,1-2H3,(H,14,15,17)
InChIKeyZAZQTFCOIHZQIF-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.44
Rot. Bonds4

About ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 158973706) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate
PubChem CID158973706
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Nameethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Nc2nc3cc(C)ccc3o2)o1
InChIInChI=1S/C13H12N4O4/c1-3-19-11(18)10-16-17-13(21-10)15-12-14-8-6-7(2)4-5-9(8)20-12/h4-6H,3H2,1-2H3,(H,14,15,17)
InChIKeyZAZQTFCOIHZQIF-UHFFFAOYSA-N
XLogP2.44
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate with MolForge

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Related Compounds

N-(4-ethylphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 24759786
ethyl 2-(2-methoxyanilino)-1,3-benzoxazole-5-carboxylate
CID 166475762
ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
CID 13447629
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carboxylate
CID 154720037
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
ethyl 4-carbamoyl-2-methyl-5-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]furan-3-carboxylate
CID 108774184
ethyl (2S)-3-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]propanoate
CID 10449322
1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea
CID 118289402
N-(3-methoxyphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 52945478
5-methyl-N-[5-[(2-methylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-1,3-benzoxazol-2-amine
CID 153266859
ethyl 2-(1,3-benzoxazol-2-ylamino)pyridine-4-carboxylate
CID 108773587

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate (CID 158973706) is ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Nc2nc3cc(C)ccc3o2)o1.
What is the InChIKey of ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ZAZQTFCOIHZQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-3-19-11(18)10-16-17-13(21-10)15-12-14-8-6-7(2)4-5-9(8)20-12/h4-6H,3H2,1-2H3,(H,14,15,17).
What are the key properties of ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 158973706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).