2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

C26H28BrN3O2 — CID 163293899

IUPAC2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCCCCC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(Br)c4C)nc3c2)CC1
InChIInChI=1S/C26H28BrN3O2/c1-3-4-8-24(31)19-9-11-30(12-10-19)16-18-13-20(15-28)25-23(14-18)29-26(32-25)21-6-5-7-22(27)17(21)2/h5-7,13-14,19H,3-4,8-12,16H2,1-2H3
InChIKeyDINIGDZLGXFFBE-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.41
Rot. Bonds7

About 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 163293899) has the molecular formula C26H28BrN3O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID163293899
Molecular FormulaC26H28BrN3O2
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCCCCC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(Br)c4C)nc3c2)CC1
InChIInChI=1S/C26H28BrN3O2/c1-3-4-8-24(31)19-9-11-30(12-10-19)16-18-13-20(15-28)25-23(14-18)29-26(32-25)21-6-5-7-22(27)17(21)2/h5-7,13-14,19H,3-4,8-12,16H2,1-2H3
InChIKeyDINIGDZLGXFFBE-UHFFFAOYSA-N
XLogP6.41
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 163293899) is 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is CCCCC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(Br)c4C)nc3c2)CC1.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is DINIGDZLGXFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O2/c1-3-4-8-24(31)19-9-11-30(12-10-19)16-18-13-20(15-28)25-23(14-18)29-26(32-25)21-6-5-7-22(27)17(21)2/h5-7,13-14,19H,3-4,8-12,16H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 494.43 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 163293899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).