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

C23H21FN4O — CID 71292341

IUPAC2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1
InChIInChI=1S/C23H21FN4O/c24-22-10-5-17(15-25-22)16-27-11-13-28(14-12-27)19-8-6-18(7-9-19)23-26-20-3-1-2-4-21(20)29-23/h1-10,15H,11-14,16H2
InChIKeyVQIPFMOEPPWFRZ-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.35
Rot. Bonds4

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

2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 71292341) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
PubChem CID71292341
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1
InChIInChI=1S/C23H21FN4O/c24-22-10-5-17(15-25-22)16-27-11-13-28(14-12-27)19-8-6-18(7-9-19)23-26-20-3-1-2-4-21(20)29-23/h1-10,15H,11-14,16H2
InChIKeyVQIPFMOEPPWFRZ-UHFFFAOYSA-N
XLogP4.35
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(3-Pyridyl)benzoxazole
CID 16803
N,N-dimethyl-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 49848635
4-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 675056
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 921484
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 650941
N-(p-(2-Benzoxazolyl)phenyl)maleimide
CID 85555
example 184 [WO2014186035]
CID 86280679
2-(2-fluorobenzyl)-N-[2-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816611
4-[4-(4-Fluoro-phenyl)-2-(1-methyl-piperidin-4-yl)-oxazol-5-yl]-pyridine
CID 44399530
4-(6-(125I)iodo-1,3-benzoxazol-2-yl)-N,N-dimethyl(125I)aniline
CID 71453187
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 776012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole (CID 71292341) is 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole is Fc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is VQIPFMOEPPWFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-22-10-5-17(15-25-22)16-27-11-13-28(14-12-27)19-8-6-18(7-9-19)23-26-20-3-1-2-4-21(20)29-23/h1-10,15H,11-14,16H2.
What are the key properties of 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 388.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71292341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).