2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole

C24H24N4O2 — CID 71292322

IUPAC2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESCOc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1
InChIInChI=1S/C24H24N4O2/c1-29-23-11-6-18(16-25-23)17-27-12-14-28(15-13-27)20-9-7-19(8-10-20)24-26-21-4-2-3-5-22(21)30-24/h2-11,16H,12-15,17H2,1H3
InChIKeyCUMJZCQZYBSCRO-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.22
Rot. Bonds5

About 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole

2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 71292322) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
PubChem CID71292322
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESCOc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1
InChIInChI=1S/C24H24N4O2/c1-29-23-11-6-18(16-25-23)17-27-12-14-28(15-13-27)20-9-7-19(8-10-20)24-26-21-4-2-3-5-22(21)30-24/h2-11,16H,12-15,17H2,1H3
InChIKeyCUMJZCQZYBSCRO-UHFFFAOYSA-N
XLogP4.22
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole (CID 71292322) is 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole is COc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is CUMJZCQZYBSCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-29-23-11-6-18(16-25-23)17-27-12-14-28(15-13-27)20-9-7-19(8-10-20)24-26-21-4-2-3-5-22(21)30-24/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 400.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71292322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).