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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Related Compounds

tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
CID 162516011
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147956
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135178386
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 139551705
2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 139338407
2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139338520
methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 167063821
1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147828

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).