N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide

C22H22N4O4 — CID 92612976

IUPACN-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESC[C@H]1Oc2ccc(NC(=O)CCCc3nc(-c4ccccc4)no3)cc2N(C)C1=O
InChIInChI=1S/C22H22N4O4/c1-14-22(28)26(2)17-13-16(11-12-18(17)29-14)23-19(27)9-6-10-20-24-21(25-30-20)15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyDEISPNBCQFXOBA-CQSZACIVSA-N
MW406.44 g/mol
LogP3.44
Rot. Bonds6

About N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide

N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 92612976) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID92612976
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESC[C@H]1Oc2ccc(NC(=O)CCCc3nc(-c4ccccc4)no3)cc2N(C)C1=O
InChIInChI=1S/C22H22N4O4/c1-14-22(28)26(2)17-13-16(11-12-18(17)29-14)23-19(27)9-6-10-20-24-21(25-30-20)15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyDEISPNBCQFXOBA-CQSZACIVSA-N
XLogP3.44
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 50745272
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
2-(2-chlorophenyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778210
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131891075
N-naphthalen-2-yl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9191876
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 45351673
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 131950599
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762518
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-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide (CID 92612976) is N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide is C[C@H]1Oc2ccc(NC(=O)CCCc3nc(-c4ccccc4)no3)cc2N(C)C1=O.
What is the InChIKey of N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is DEISPNBCQFXOBA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-22(28)26(2)17-13-16(11-12-18(17)29-14)23-19(27)9-6-10-20-24-21(25-30-20)15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,23,27)/t14-/m1/s1.
What are the key properties of N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 406.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 92612976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).