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

C20H21BrN2O — CID 99968200

IUPAC2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@@H]1CCCN(Cc2ccc3oc(-c4cccc(Br)c4)nc3c2)C1
InChIInChI=1S/C20H21BrN2O/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/t14-/m1/s1
InChIKeyKBARSGRWXKXHBJ-CQSZACIVSA-N
MW385.31 g/mol
LogP5.49
Rot. Bonds3

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

2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 99968200) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID99968200
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@@H]1CCCN(Cc2ccc3oc(-c4cccc(Br)c4)nc3c2)C1
InChIInChI=1S/C20H21BrN2O/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/t14-/m1/s1
InChIKeyKBARSGRWXKXHBJ-CQSZACIVSA-N
XLogP5.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.49
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-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99967839
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-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-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 91682473
2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168512605
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 47473957

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole (CID 99968200) is 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole is C[C@@H]1CCCN(Cc2ccc3oc(-c4cccc(Br)c4)nc3c2)C1.
What is the InChIKey of 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is KBARSGRWXKXHBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21BrN2O/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/t14-/m1/s1.
What are the key properties of 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 385.31 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 99968200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).