2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

C22H21N3O4 — CID 4145467

IUPAC2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)NC(C)c3ccccc3)co1)C(=O)CO2
InChIInChI=1S/C22H21N3O4/c1-14-8-9-19-18(10-14)25(21(26)13-28-19)11-20-24-17(12-29-20)22(27)23-15(2)16-6-4-3-5-7-16/h3-10,12,15H,11,13H2,1-2H3,(H,23,27)
InChIKeyNIZATFBQGLXFSJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.40
Rot. Bonds5

About 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 4145467) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID4145467
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)NC(C)c3ccccc3)co1)C(=O)CO2
InChIInChI=1S/C22H21N3O4/c1-14-8-9-19-18(10-14)25(21(26)13-28-19)11-20-24-17(12-29-20)22(27)23-15(2)16-6-4-3-5-7-16/h3-10,12,15H,11,13H2,1-2H3,(H,23,27)
InChIKeyNIZATFBQGLXFSJ-UHFFFAOYSA-N
XLogP3.40
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7499406
2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-oxazole-4-carboxamide
CID 42788139
diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
CID 7418603
2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46043248
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 4145467) is 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc2c(c1)N(Cc1nc(C(=O)NC(C)c3ccccc3)co1)C(=O)CO2.
What is the InChIKey of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is NIZATFBQGLXFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-8-9-19-18(10-14)25(21(26)13-28-19)11-20-24-17(12-29-20)22(27)23-15(2)16-6-4-3-5-7-16/h3-10,12,15H,11,13H2,1-2H3,(H,23,27).
What are the key properties of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4145467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).