4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one

C16H17N5O2 — CID 72911459

IUPAC4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(c2nc(-c3ccc4nc[nH]c4c3)no2)CC1=O
InChIInChI=1S/C16H17N5O2/c1-9(2)21-7-11(6-14(21)22)16-19-15(20-23-16)10-3-4-12-13(5-10)18-8-17-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyOBKJIERJVVEHKF-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.34
Rot. Bonds3

About 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one

4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 72911459) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID72911459
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(c2nc(-c3ccc4nc[nH]c4c3)no2)CC1=O
InChIInChI=1S/C16H17N5O2/c1-9(2)21-7-11(6-14(21)22)16-19-15(20-23-16)10-3-4-12-13(5-10)18-8-17-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyOBKJIERJVVEHKF-UHFFFAOYSA-N
XLogP2.34
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one (CID 72911459) is 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(c2nc(-c3ccc4nc[nH]c4c3)no2)CC1=O.
What is the InChIKey of 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is OBKJIERJVVEHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-9(2)21-7-11(6-14(21)22)16-19-15(20-23-16)10-3-4-12-13(5-10)18-8-17-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one?
4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 311.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 72911459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).