5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide

C21H21N3O3 — CID 6873548

IUPAC5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C
InChIInChI=1S/C21H21N3O3/c1-14(2)26-18-12-8-7-11-17(18)13-22-23-21(25)19-15(3)27-24-20(19)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,23,25)/b22-13+
InChIKeyFFFFUEQZYFWNPF-LPYMAVHISA-N
MW363.42 g/mol
LogP4.20
Rot. Bonds6

About 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide

5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide (PubChem CID 6873548) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide
PubChem CID6873548
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C
InChIInChI=1S/C21H21N3O3/c1-14(2)26-18-12-8-7-11-17(18)13-22-23-21(25)19-15(3)27-24-20(19)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,23,25)/b22-13+
InChIKeyFFFFUEQZYFWNPF-LPYMAVHISA-N
XLogP4.20
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide (CID 6873548) is 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C.
What is the InChIKey of 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
The InChIKey is FFFFUEQZYFWNPF-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)26-18-12-8-7-11-17(18)13-22-23-21(25)19-15(3)27-24-20(19)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,23,25)/b22-13+.
What are the key properties of 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide?
5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 6873548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).