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

C21H23FN2O — CID 99968239

IUPAC5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
SMILESC[C@H]1C[C@H](C)CN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1
InChIInChI=1S/C21H23FN2O/c1-14-8-15(2)12-24(11-14)13-16-6-7-20-19(9-16)23-21(25-20)17-4-3-5-18(22)10-17/h3-7,9-10,14-15H,8,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyPEMOZEWHVRTQST-GJZGRUSLSA-N
MW338.43 g/mol
LogP5.11
Rot. Bonds3

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

5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole (PubChem CID 99968239) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
PubChem CID99968239
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
SMILESC[C@H]1C[C@H](C)CN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1
InChIInChI=1S/C21H23FN2O/c1-14-8-15(2)12-24(11-14)13-16-6-7-20-19(9-16)23-21(25-20)17-4-3-5-18(22)10-17/h3-7,9-10,14-15H,8,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyPEMOZEWHVRTQST-GJZGRUSLSA-N
XLogP5.11
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682494
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-(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
2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-benzoxazole
CID 82233469
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
2-(4-chlorophenyl)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazole
CID 617954
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2-(3-iodophenyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968142
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole?
The IUPAC name of 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole (CID 99968239) is 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole is C[C@H]1C[C@H](C)CN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1.
What is the InChIKey of 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole?
The InChIKey is PEMOZEWHVRTQST-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-14-8-15(2)12-24(11-14)13-16-6-7-20-19(9-16)23-21(25-20)17-4-3-5-18(22)10-17/h3-7,9-10,14-15H,8,11-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole?
5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole has a molecular weight of 338.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 99968239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).