(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H20N4O4 — CID 8946745

IUPAC(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc(-c3ccccc3)no2)c2ccccc2O1
InChIInChI=1S/C21H20N4O4/c1-22-21(27)17-13-25(15-9-5-6-10-16(15)28-17)19(26)12-11-18-23-20(24-29-18)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,27)/t17-/m0/s1
InChIKeyOYTLWVLQTIITCH-KRWDZBQOSA-N
MW392.42 g/mol
LogP2.21
Rot. Bonds5

About (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946745) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946745
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc(-c3ccccc3)no2)c2ccccc2O1
InChIInChI=1S/C21H20N4O4/c1-22-21(27)17-13-25(15-9-5-6-10-16(15)28-17)19(26)12-11-18-23-20(24-29-18)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,27)/t17-/m0/s1
InChIKeyOYTLWVLQTIITCH-KRWDZBQOSA-N
XLogP2.21
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946986
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 41250822
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
4-[3-(2,5-dimethoxyphenyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46539224
1-(2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762972
(2S)-4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947227
(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946587
(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 133244433

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946745) is (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CCc2nc(-c3ccccc3)no2)c2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OYTLWVLQTIITCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-22-21(27)17-13-25(15-9-5-6-10-16(15)28-17)19(26)12-11-18-23-20(24-29-18)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,27)/t17-/m0/s1.
What are the key properties of (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).