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

C21H21N5O4 — CID 53138974

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2nc(-c3ccc4c(c3)OCC(=O)N4C)no2)cc1
InChIInChI=1S/C21H21N5O4/c1-25(2)15-7-4-13(5-8-15)11-22-20(28)21-23-19(24-30-21)14-6-9-16-17(10-14)29-12-18(27)26(16)3/h4-10H,11-12H2,1-3H3,(H,22,28)
InChIKeyITASRMFFWZAJNM-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.09
Rot. Bonds5

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

N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53138974) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53138974
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2nc(-c3ccc4c(c3)OCC(=O)N4C)no2)cc1
InChIInChI=1S/C21H21N5O4/c1-25(2)15-7-4-13(5-8-15)11-22-20(28)21-23-19(24-30-21)14-6-9-16-17(10-14)29-12-18(27)26(16)3/h4-10H,11-12H2,1-3H3,(H,22,28)
InChIKeyITASRMFFWZAJNM-UHFFFAOYSA-N
XLogP2.09
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53138975
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-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139041
3-[4-(dimethylamino)phenyl]-N-(3-hydroxypropyl)-1,2,4-oxadiazole-5-carboxamide
CID 29139817
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402
7-[4-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
CID 116994811
3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53138974) is N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is CN(C)c1ccc(CNC(=O)c2nc(-c3ccc4c(c3)OCC(=O)N4C)no2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ITASRMFFWZAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-25(2)15-7-4-13(5-8-15)11-22-20(28)21-23-19(24-30-21)14-6-9-16-17(10-14)29-12-18(27)26(16)3/h4-10H,11-12H2,1-3H3,(H,22,28).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53138974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).