4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole

C29H28N4O — CID 25204772

IUPAC4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole
SMILESC[C@H]1CCCN1Cc1coc(-c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)n1
InChIInChI=1S/C29H28N4O/c1-21-8-7-17-32(21)19-25-20-34-29(30-25)24-15-13-22(14-16-24)18-33-27-12-6-5-11-26(27)31-28(33)23-9-3-2-4-10-23/h2-6,9-16,20-21H,7-8,17-19H2,1H3/t21-/m0/s1
InChIKeyBJRFFWSPYZNQMH-NRFANRHFSA-N
MW448.57 g/mol
LogP6.39
Rot. Bonds6

About 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole

4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole (PubChem CID 25204772) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole
PubChem CID25204772
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole
SMILESC[C@H]1CCCN1Cc1coc(-c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)n1
InChIInChI=1S/C29H28N4O/c1-21-8-7-17-32(21)19-25-20-34-29(30-25)24-15-13-22(14-16-24)18-33-27-12-6-5-11-26(27)31-28(33)23-9-3-2-4-10-23/h2-6,9-16,20-21H,7-8,17-19H2,1H3/t21-/m0/s1
InChIKeyBJRFFWSPYZNQMH-NRFANRHFSA-N
XLogP6.39
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole?
The IUPAC name of 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole (CID 25204772) is 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole?
The canonical SMILES for 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole is C[C@H]1CCCN1Cc1coc(-c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)n1.
What is the InChIKey of 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole?
The InChIKey is BJRFFWSPYZNQMH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28N4O/c1-21-8-7-17-32(21)19-25-20-34-29(30-25)24-15-13-22(14-16-24)18-33-27-12-6-5-11-26(27)31-28(33)23-9-3-2-4-10-23/h2-6,9-16,20-21H,7-8,17-19H2,1H3/t21-/m0/s1.
What are the key properties of 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole?
4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole has a molecular weight of 448.57 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 25204772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).