1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea

C21H23N5O2 — CID 98042276

About 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea

1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea (PubChem CID 98042276) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea
• PubChem CID: 98042276
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea
• SMILES: O=C(NCc1ccccc1)N[C@H]1CCN(Cc2noc(-c3ccccc3)n2)C1
• InChI: InChI=1S/C21H23N5O2/c27-21(22-13-16-7-3-1-4-8-16)23-18-11-12-26(14-18)15-19-24-20(28-25-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H2,22,23,27)/t18-/m0/s1
• InChIKey: JGQDBCMLXNIECU-SFHVURJKSA-N
• XLogP: 2.81
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea?

The IUPAC name of 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea (CID 98042276) is 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea is O=C(NCc1ccccc1)N[C@H]1CCN(Cc2noc(-c3ccccc3)n2)C1.

What is the InChIKey of 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea?

The InChIKey is JGQDBCMLXNIECU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21(22-13-16-7-3-1-4-8-16)23-18-11-12-26(14-18)15-19-24-20(28-25-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H2,22,23,27)/t18-/m0/s1.

What are the key properties of 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea?

1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea has a molecular weight of 377.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(3S)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 98042276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).