(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol

C21H21N6O4- — CID 163162555

About (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol (PubChem CID 163162555) has the molecular formula C21H21N6O4- and a molecular weight of 421.44 g/mol. Its IUPAC name is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 163162555
• Molecular Formula: C21H21N6O4-
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.16
• IUPAC Name: (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
• SMILES: Cn1c(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc(N([O-])O)c3)no2)nc2ccccc21
• InChI: InChI=1S/C21H21N6O4/c1-25-17-8-3-2-7-16(17)22-19(25)12-26-11-15(28)10-18(26)21-23-20(24-31-21)13-5-4-6-14(9-13)27(29)30/h2-9,15,18,28-29H,10-12H2,1H3/q-1/t15-,18+/m1/s1
• InChIKey: WIPYNVUEZNWFHW-QAPCUYQASA-N
• XLogP: 2.62
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol (CID 163162555) is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol is Cn1c(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc(N([O-])O)c3)no2)nc2ccccc21.

What is the InChIKey of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

The InChIKey is WIPYNVUEZNWFHW-QAPCUYQASA-N. The full InChI is InChI=1S/C21H21N6O4/c1-25-17-8-3-2-7-16(17)22-19(25)12-26-11-15(28)10-18(26)21-23-20(24-31-21)13-5-4-6-14(9-13)27(29)30/h2-9,15,18,28-29H,10-12H2,1H3/q-1/t15-,18+/m1/s1.

What are the key properties of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol has a molecular weight of 421.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 163162555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).