2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole

C21H23ClN2O — CID 99967149

IUPAC2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CCC[C@H](C)N1Cc1ccc2oc(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C21H23ClN2O/c1-14-6-5-7-15(2)24(14)13-16-10-11-20-19(12-16)23-21(25-20)17-8-3-4-9-18(17)22/h3-4,8-12,14-15H,5-7,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyROQQJDARBRCJCX-GJZGRUSLSA-N
MW354.88 g/mol
LogP5.91
Rot. Bonds3

About 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole

2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 99967149) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID99967149
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CCC[C@H](C)N1Cc1ccc2oc(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C21H23ClN2O/c1-14-6-5-7-15(2)24(14)13-16-10-11-20-19(12-16)23-21(25-20)17-8-3-4-9-18(17)22/h3-4,8-12,14-15H,5-7,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyROQQJDARBRCJCX-GJZGRUSLSA-N
XLogP5.91
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole (CID 99967149) is 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole is C[C@H]1CCC[C@H](C)N1Cc1ccc2oc(-c3ccccc3Cl)nc2c1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is ROQQJDARBRCJCX-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-14-6-5-7-15(2)24(14)13-16-10-11-20-19(12-16)23-21(25-20)17-8-3-4-9-18(17)22/h3-4,8-12,14-15H,5-7,13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole?
2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 354.88 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 99967149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).