3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide

C21H19N3O3 — CID 95084791

IUPAC3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NC[C@@H](C)c3ccccc3)n2)oc2ccccc12
InChIInChI=1S/C21H19N3O3/c1-13(15-8-4-3-5-9-15)12-22-20(25)21-23-19(24-27-21)18-14(2)16-10-6-7-11-17(16)26-18/h3-11,13H,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyIJOWTUKCNIZZTQ-CYBMUJFWSA-N
MW361.40 g/mol
LogP4.32
Rot. Bonds5

About 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide

3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 95084791) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID95084791
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NC[C@@H](C)c3ccccc3)n2)oc2ccccc12
InChIInChI=1S/C21H19N3O3/c1-13(15-8-4-3-5-9-15)12-22-20(25)21-23-19(24-27-21)18-14(2)16-10-6-7-11-17(16)26-18/h3-11,13H,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyIJOWTUKCNIZZTQ-CYBMUJFWSA-N
XLogP4.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104839
3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9089939
3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
CID 95092424
N-[(2R)-2-hydroxy-2-phenylethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 41129917
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 53104891
N-[(2R)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9302248
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104944
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104936
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
3-(4-methylphenyl)-N-(2-phenylpropyl)-2,1-benzoxazole-5-carboxamide
CID 22575656
5-(3-methyl-1-benzofuran-2-yl)-N-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 53081224
3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42651150

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide (CID 95084791) is 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(-c2noc(C(=O)NC[C@@H](C)c3ccccc3)n2)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IJOWTUKCNIZZTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(15-8-4-3-5-9-15)12-22-20(25)21-23-19(24-27-21)18-14(2)16-10-6-7-11-17(16)26-18/h3-11,13H,12H2,1-2H3,(H,22,25)/t13-/m1/s1.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 95084791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).