5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide

C25H22BrClN2O3 — CID 4254210

IUPAC5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Br)ccc4OC)c3)nc2c1
InChIInChI=1S/C25H22BrClN2O3/c1-4-14(2)15-6-9-23-21(11-15)29-25(32-23)16-5-8-19(27)20(12-16)28-24(30)18-13-17(26)7-10-22(18)31-3/h5-14H,4H2,1-3H3,(H,28,30)
InChIKeySUHHSBPERIPUEF-UHFFFAOYSA-N
MW513.82 g/mol
LogP7.69
Rot. Bonds6

About 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide

5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide (PubChem CID 4254210) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide
PubChem CID4254210
Molecular FormulaC25H22BrClN2O3
Molecular Weight513.82 g/mol
Exact Mass512.05
IUPAC Name5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Br)ccc4OC)c3)nc2c1
InChIInChI=1S/C25H22BrClN2O3/c1-4-14(2)15-6-9-23-21(11-15)29-25(32-23)16-5-8-19(27)20(12-16)28-24(30)18-13-17(26)7-10-22(18)31-3/h5-14H,4H2,1-3H3,(H,28,30)
InChIKeySUHHSBPERIPUEF-UHFFFAOYSA-N
XLogP7.69
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.82
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 124542233
5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide
CID 2066726
2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide
CID 2067139
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide
CID 4566703
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
CID 4175416
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 4680638
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
CID 4033001
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide
CID 3923303
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide
CID 4691851
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 3386138
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 5130503
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-ethoxybenzamide
CID 3285885

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide (CID 4254210) is 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(Br)ccc4OC)c3)nc2c1.
What is the InChIKey of 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide?
The InChIKey is SUHHSBPERIPUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c1-4-14(2)15-6-9-23-21(11-15)29-25(32-23)16-5-8-19(27)20(12-16)28-24(30)18-13-17(26)7-10-22(18)31-3/h5-14H,4H2,1-3H3,(H,28,30).
What are the key properties of 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide?
5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide has a molecular weight of 513.82 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-methoxybenzamide is sourced from PubChem (CID 4254210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).