5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole

C18H17BrN2O — CID 135155998

IUPAC5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole
SMILESBrc1ccc2oc(C3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C18H17BrN2O/c19-14-6-7-17-16(12-14)20-18(22-17)13-8-10-21(11-9-13)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKeyBYJLYGJVPPEZBE-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.97
Rot. Bonds2

About 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole

5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole (PubChem CID 135155998) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole
PubChem CID135155998
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole
SMILESBrc1ccc2oc(C3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C18H17BrN2O/c19-14-6-7-17-16(12-14)20-18(22-17)13-8-10-21(11-9-13)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKeyBYJLYGJVPPEZBE-UHFFFAOYSA-N
XLogP4.97
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole (CID 135155998) is 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole is Brc1ccc2oc(C3CCN(c4ccccc4)CC3)nc2c1.
What is the InChIKey of 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole?
The InChIKey is BYJLYGJVPPEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c19-14-6-7-17-16(12-14)20-18(22-17)13-8-10-21(11-9-13)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2.
What are the key properties of 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole?
5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole has a molecular weight of 357.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-phenylpiperidin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 135155998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).