1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine

C28H28N6O — CID 59643546

IUPAC1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3nnc(-c4ccc(Cn5cnc6ccccc65)cc4)o3)cc2)C1
InChIInChI=1S/C28H28N6O/c1-32(2)24-15-16-33(18-24)23-13-11-22(12-14-23)28-31-30-27(35-28)21-9-7-20(8-10-21)17-34-19-29-25-5-3-4-6-26(25)34/h3-14,19,24H,15-18H2,1-2H3
InChIKeyBKXOTOCUUNPSJL-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.94
Rot. Bonds6

About 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine

1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 59643546) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID59643546
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3nnc(-c4ccc(Cn5cnc6ccccc65)cc4)o3)cc2)C1
InChIInChI=1S/C28H28N6O/c1-32(2)24-15-16-33(18-24)23-13-11-22(12-14-23)28-31-30-27(35-28)21-9-7-20(8-10-21)17-34-19-29-25-5-3-4-6-26(25)34/h3-14,19,24H,15-18H2,1-2H3
InChIKeyBKXOTOCUUNPSJL-UHFFFAOYSA-N
XLogP4.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine (CID 59643546) is 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2ccc(-c3nnc(-c4ccc(Cn5cnc6ccccc65)cc4)o3)cc2)C1.
What is the InChIKey of 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BKXOTOCUUNPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-32(2)24-15-16-33(18-24)23-13-11-22(12-14-23)28-31-30-27(35-28)21-9-7-20(8-10-21)17-34-19-29-25-5-3-4-6-26(25)34/h3-14,19,24H,15-18H2,1-2H3.
What are the key properties of 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 464.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(benzimidazol-1-ylmethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 59643546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).