methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate

C19H15N3O4 — CID 168524164

IUPACmethyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CC#N)c2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C19H15N3O4/c1-25-19(24)13-10-14(21-16(23)7-8-20)18-15(11-13)22-17(26-18)9-12-5-3-2-4-6-12/h2-6,10-11H,7,9H2,1H3,(H,21,23)
InChIKeyHIFUNMMGPYAKHX-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.06
Rot. Bonds5

About methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate

methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate (PubChem CID 168524164) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate
PubChem CID168524164
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CC#N)c2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C19H15N3O4/c1-25-19(24)13-10-14(21-16(23)7-8-20)18-15(11-13)22-17(26-18)9-12-5-3-2-4-6-12/h2-6,10-11H,7,9H2,1H3,(H,21,23)
InChIKeyHIFUNMMGPYAKHX-UHFFFAOYSA-N
XLogP3.06
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate
CID 168651364
methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate
CID 169378179
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
CID 168521398
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-phenylacetamide
CID 54858483
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate
CID 170508054
N-(1-benzyl-2-methylbenzimidazol-5-yl)-2-cyanoacetamide
CID 168521415
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate (CID 168524164) is methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(NC(=O)CC#N)c2oc(Cc3ccccc3)nc2c1.
What is the InChIKey of methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate?
The InChIKey is HIFUNMMGPYAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-25-19(24)13-10-14(21-16(23)7-8-20)18-15(11-13)22-17(26-18)9-12-5-3-2-4-6-12/h2-6,10-11H,7,9H2,1H3,(H,21,23).
What are the key properties of methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate?
methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 168524164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).