2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole

C20H21FN2O — CID 91682494

IUPAC2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
SMILESCC1CCCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1
InChIInChI=1S/C20H21FN2O/c1-14-4-3-9-23(12-14)13-15-7-8-19-18(10-15)22-20(24-19)16-5-2-6-17(21)11-16/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3
InChIKeyVGNBQMXWMPHVHR-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.87
Rot. Bonds3

About 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole

2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole (PubChem CID 91682494) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
PubChem CID91682494
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
SMILESCC1CCCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1
InChIInChI=1S/C20H21FN2O/c1-14-4-3-9-23(12-14)13-15-7-8-19-18(10-15)22-20(24-19)16-5-2-6-17(21)11-16/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3
InChIKeyVGNBQMXWMPHVHR-UHFFFAOYSA-N
XLogP4.87
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968200
5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
CID 99968239
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 91682473
2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99967839
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
CID 171820360
2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-benzoxazole
CID 82233469
2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968142
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole (CID 91682494) is 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole is CC1CCCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1.
What is the InChIKey of 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is VGNBQMXWMPHVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-14-4-3-9-23(12-14)13-15-7-8-19-18(10-15)22-20(24-19)16-5-2-6-17(21)11-16/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole?
2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 324.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 91682494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).