N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

C20H18N4O5 — CID 53138957

IUPACN-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(-c3ccc4c(c3)OCC(=O)N4C)no2)c1
InChIInChI=1S/C20H18N4O5/c1-24-15-7-6-13(9-16(15)28-11-17(24)25)18-22-20(29-23-18)19(26)21-10-12-4-3-5-14(8-12)27-2/h3-9H,10-11H2,1-2H3,(H,21,26)
InChIKeyZTLVMPOGFKFXNU-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.03
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53138957) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53138957
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(-c3ccc4c(c3)OCC(=O)N4C)no2)c1
InChIInChI=1S/C20H18N4O5/c1-24-15-7-6-13(9-16(15)28-11-17(24)25)18-22-20(29-23-18)19(26)21-10-12-4-3-5-14(8-12)27-2/h3-9H,10-11H2,1-2H3,(H,21,26)
InChIKeyZTLVMPOGFKFXNU-UHFFFAOYSA-N
XLogP2.03
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138974
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53138975
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828022
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139029
N-[(3-methoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521077
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
5-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22520135
N-[(3-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51153757
N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701697
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139041

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53138957) is N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is COc1cccc(CNC(=O)c2nc(-c3ccc4c(c3)OCC(=O)N4C)no2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZTLVMPOGFKFXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-24-15-7-6-13(9-16(15)28-11-17(24)25)18-22-20(29-23-18)19(26)21-10-12-4-3-5-14(8-12)27-2/h3-9H,10-11H2,1-2H3,(H,21,26).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 394.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53138957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).