5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole

C28H28N6O — CID 70142846

IUPAC5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3o2)ccc1-c1ccc(C2CCCN2)[nH]1
InChIInChI=1S/C28H28N6O/c1-3-21(29-13-1)22-11-10-20(32-22)17-5-7-18(8-6-17)28-34-24-15-19(9-12-26(24)35-28)25-16-31-27(33-25)23-4-2-14-30-23/h5-12,15-16,21,23,29-30,32H,1-4,13-14H2,(H,31,33)/t21?,23-/m0/s1
InChIKeyBAGAOZYVXIXPMQ-YANBTOMASA-N
MW464.57 g/mol
LogP5.73
Rot. Bonds5

About 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole

5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 70142846) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID70142846
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3o2)ccc1-c1ccc(C2CCCN2)[nH]1
InChIInChI=1S/C28H28N6O/c1-3-21(29-13-1)22-11-10-20(32-22)17-5-7-18(8-6-17)28-34-24-15-19(9-12-26(24)35-28)25-16-31-27(33-25)23-4-2-14-30-23/h5-12,15-16,21,23,29-30,32H,1-4,13-14H2,(H,31,33)/t21?,23-/m0/s1
InChIKeyBAGAOZYVXIXPMQ-YANBTOMASA-N
XLogP5.73
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole (CID 70142846) is 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole is c1cc(-c2nc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3o2)ccc1-c1ccc(C2CCCN2)[nH]1.
What is the InChIKey of 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is BAGAOZYVXIXPMQ-YANBTOMASA-N. The full InChI is InChI=1S/C28H28N6O/c1-3-21(29-13-1)22-11-10-20(32-22)17-5-7-18(8-6-17)28-34-24-15-19(9-12-26(24)35-28)25-16-31-27(33-25)23-4-2-14-30-23/h5-12,15-16,21,23,29-30,32H,1-4,13-14H2,(H,31,33)/t21?,23-/m0/s1.
What are the key properties of 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 464.57 g/mol, XLogP of 5.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70142846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).