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

C20H21BrN2O — CID 99967839

IUPAC2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CCCN(Cc2ccc3oc(-c4ccccc4Br)nc3c2)C1
InChIInChI=1S/C20H21BrN2O/c1-14-5-4-10-23(12-14)13-15-8-9-19-18(11-15)22-20(24-19)16-6-2-3-7-17(16)21/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m0/s1
InChIKeyKHIHRZXDHGOTCI-AWEZNQCLSA-N
MW385.31 g/mol
LogP5.49
Rot. Bonds3

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

2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 99967839) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID99967839
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CCCN(Cc2ccc3oc(-c4ccccc4Br)nc3c2)C1
InChIInChI=1S/C20H21BrN2O/c1-14-5-4-10-23(12-14)13-15-8-9-19-18(11-15)22-20(24-19)16-6-2-3-7-17(16)21/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m0/s1
InChIKeyKHIHRZXDHGOTCI-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole (CID 99967839) is 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole is C[C@H]1CCCN(Cc2ccc3oc(-c4ccccc4Br)nc3c2)C1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is KHIHRZXDHGOTCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-14-5-4-10-23(12-14)13-15-8-9-19-18(11-15)22-20(24-19)16-6-2-3-7-17(16)21/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole?
2-(2-bromophenyl)-5-[[(3S)-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-(2-bromophenyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 99967839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).