N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H20N4O4 — CID 45351673

IUPACN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-12-3-5-14(6-4-12)20-24-19(29-25-20)10-9-18(26)22-15-7-8-17-16(11-15)23-21(27)13(2)28-17/h3-8,11,13H,9-10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRJDGPBYQVJROTK-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.34
Rot. Bonds5

About N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 45351673) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID45351673
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-12-3-5-14(6-4-12)20-24-19(29-25-20)10-9-18(26)22-15-7-8-17-16(11-15)23-21(27)13(2)28-17/h3-8,11,13H,9-10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyRJDGPBYQVJROTK-UHFFFAOYSA-N
XLogP3.34
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 45155060
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyridin-3-ylpropanamide
CID 40686360
3-(1H-benzimidazol-2-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 46664947
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(3,4-dipropoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18205510
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51232271
N-(4-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612263

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 45351673) is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)n2)cc1.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is RJDGPBYQVJROTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-3-5-14(6-4-12)20-24-19(29-25-20)10-9-18(26)22-15-7-8-17-16(11-15)23-21(27)13(2)28-17/h3-8,11,13H,9-10H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 392.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 45351673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).