N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide

C18H13N3O4 — CID 99584206

IUPACN'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)Nc2ccc3oc(=O)n(C)c3c2)c1
InChIInChI=1S/C18H13N3O4/c1-3-11-5-4-6-12(9-11)19-16(22)17(23)20-13-7-8-15-14(10-13)21(2)18(24)25-15/h1,4-10H,2H3,(H,19,22)(H,20,23)
InChIKeyFFYBPNLQYNRLFP-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.69
Rot. Bonds2

About N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide

N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide (PubChem CID 99584206) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide.

Molecular Properties

Compound NameN'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide
PubChem CID99584206
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC NameN'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)Nc2ccc3oc(=O)n(C)c3c2)c1
InChIInChI=1S/C18H13N3O4/c1-3-11-5-4-6-12(9-11)19-16(22)17(23)20-13-7-8-15-14(10-13)21(2)18(24)25-15/h1,4-10H,2H3,(H,19,22)(H,20,23)
InChIKeyFFYBPNLQYNRLFP-UHFFFAOYSA-N
XLogP1.69
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-phenylprop-2-enamide
CID 110616348
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
N-(3-ethynylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31397830
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
2-(3-methoxyphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 110662027
methyl 3-[(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110683349
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774161
3-(2-fluorophenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110607968
(E)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-phenylpent-2-enamide
CID 110616333

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide?
The IUPAC name of N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide (CID 99584206) is N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide.
What is the SMILES notation for N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide?
The canonical SMILES for N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide is C#Cc1cccc(NC(=O)C(=O)Nc2ccc3oc(=O)n(C)c3c2)c1.
What is the InChIKey of N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide?
The InChIKey is FFYBPNLQYNRLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-3-11-5-4-6-12(9-11)19-16(22)17(23)20-13-7-8-15-14(10-13)21(2)18(24)25-15/h1,4-10H,2H3,(H,19,22)(H,20,23).
What are the key properties of N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide?
N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide has a molecular weight of 335.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethynylphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxamide is sourced from PubChem (CID 99584206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).