4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole

C27H26BrN3O — CID 56658643

IUPAC4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole
SMILESBrc1ccccc1-c1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)co1
InChIInChI=1S/C27H26BrN3O/c28-25-14-8-7-13-24(25)27-29-23(20-32-27)19-30-15-17-31(18-16-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,26H,15-19H2
InChIKeyYIVFVEAWHQKNRO-UHFFFAOYSA-N
MW488.43 g/mol
LogP6.01
Rot. Bonds6

About 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole

4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole (PubChem CID 56658643) has the molecular formula C27H26BrN3O and a molecular weight of 488.43 g/mol. Its IUPAC name is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole
PubChem CID56658643
Molecular FormulaC27H26BrN3O
Molecular Weight488.43 g/mol
Exact Mass487.13
IUPAC Name4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole
SMILESBrc1ccccc1-c1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)co1
InChIInChI=1S/C27H26BrN3O/c28-25-14-8-7-13-24(25)27-29-23(20-32-27)19-30-15-17-31(18-16-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,26H,15-19H2
InChIKeyYIVFVEAWHQKNRO-UHFFFAOYSA-N
XLogP6.01
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole?
The IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole (CID 56658643) is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole?
The canonical SMILES for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole is Brc1ccccc1-c1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)co1.
What is the InChIKey of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole?
The InChIKey is YIVFVEAWHQKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O/c28-25-14-8-7-13-24(25)27-29-23(20-32-27)19-30-15-17-31(18-16-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,26H,15-19H2.
What are the key properties of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole?
4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole has a molecular weight of 488.43 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2-bromophenyl)-1,3-oxazole is sourced from PubChem (CID 56658643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).