2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole

C24H23N3O — CID 126961651

IUPAC2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(N2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C24H23N3O/c1-2-6-21(7-3-1)27-16-14-26(15-17-27)18-19-10-12-20(13-11-19)24-25-22-8-4-5-9-23(22)28-24/h1-13H,14-18H2
InChIKeyAOITTZVEHDKLSM-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.82
Rot. Bonds4

About 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole

2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (PubChem CID 126961651) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
PubChem CID126961651
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(N2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C24H23N3O/c1-2-6-21(7-3-1)27-16-14-26(15-17-27)18-19-10-12-20(13-11-19)24-25-22-8-4-5-9-23(22)28-24/h1-13H,14-18H2
InChIKeyAOITTZVEHDKLSM-UHFFFAOYSA-N
XLogP4.82
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole (CID 126961651) is 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is c1ccc(N2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The InChIKey is AOITTZVEHDKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-2-6-21(7-3-1)27-16-14-26(15-17-27)18-19-10-12-20(13-11-19)24-25-22-8-4-5-9-23(22)28-24/h1-13H,14-18H2.
What are the key properties of 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole?
2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole has a molecular weight of 369.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).