5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

C21H21N5O — CID 42096814

IUPAC5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc2nc([C@@H]3CCCN3Cc3nc(-c4ccccc4)no3)[nH]c2c1
InChIInChI=1S/C21H21N5O/c1-14-9-10-16-17(12-14)23-21(22-16)18-8-5-11-26(18)13-19-24-20(25-27-19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyHSWKMLIUFKCHEZ-SFHVURJKSA-N
MW359.43 g/mol
LogP4.26
Rot. Bonds4

About 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 42096814) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID42096814
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc2nc([C@@H]3CCCN3Cc3nc(-c4ccccc4)no3)[nH]c2c1
InChIInChI=1S/C21H21N5O/c1-14-9-10-16-17(12-14)23-21(22-16)18-8-5-11-26(18)13-19-24-20(25-27-19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyHSWKMLIUFKCHEZ-SFHVURJKSA-N
XLogP4.26
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 86953360
3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
CID 95725718
3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 9452459
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
[(2R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62046532
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95709426
2-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 124730634
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 95718553
5-[[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 124753344
2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 167762189

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 42096814) is 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is Cc1ccc2nc([C@@H]3CCCN3Cc3nc(-c4ccccc4)no3)[nH]c2c1.
What is the InChIKey of 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is HSWKMLIUFKCHEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14-9-10-16-17(12-14)23-21(22-16)18-8-5-11-26(18)13-19-24-20(25-27-19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 359.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 42096814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).