2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole

C23H22N4O — CID 71292349

IUPAC2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESc1cncc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIInChI=1S/C23H22N4O/c1-2-6-22-21(5-1)25-23(28-22)19-7-9-20(10-8-19)27-14-12-26(13-15-27)17-18-4-3-11-24-16-18/h1-11,16H,12-15,17H2
InChIKeyXTFHFTIUFMPCEP-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.21
Rot. Bonds4

About 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 71292349) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
PubChem CID71292349
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESc1cncc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIInChI=1S/C23H22N4O/c1-2-6-22-21(5-1)25-23(28-22)19-7-9-20(10-8-19)27-14-12-26(13-15-27)17-18-4-3-11-24-16-18/h1-11,16H,12-15,17H2
InChIKeyXTFHFTIUFMPCEP-UHFFFAOYSA-N
XLogP4.21
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
2-(3-Pyridyl)benzoxazole
CID 16803
BI 99179
CID 51346964
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-phenoxyphenyl)propane
CID 16735161
(2-Cyclohexyl-1,3-Benzoxazol-6-Yl){3-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]azetidin-1-Yl}methanone
CID 45279979
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
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-(2-Pyridin-3-yl-benzooxazol-5-yl)-nicotinamide
CID 646942
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
N-(2-Phenyl-benzooxazol-5-yl)-nicotinamide
CID 650941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole (CID 71292349) is 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole is c1cncc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1.
What is the InChIKey of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is XTFHFTIUFMPCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-2-6-22-21(5-1)25-23(28-22)19-7-9-20(10-8-19)27-14-12-26(13-15-27)17-18-4-3-11-24-16-18/h1-11,16H,12-15,17H2.
What are the key properties of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 370.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71292349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).