N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C25H19BrN6OS — CID 51030437

IUPACN-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(Br)cc(-n3ccnc3)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C25H19BrN6OS/c1-16-4-5-17(9-22(16)30-25-31-23(14-34-25)18-3-2-6-27-13-18)24(33)29-20-10-19(26)11-21(12-20)32-8-7-28-15-32/h2-15H,1H3,(H,29,33)(H,30,31)
InChIKeyQPEXKJYJFOXLGB-UHFFFAOYSA-N
MW531.44 g/mol
LogP6.46
Rot. Bonds6

About N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030437) has the molecular formula C25H19BrN6OS and a molecular weight of 531.44 g/mol. Its IUPAC name is N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51030437
Molecular FormulaC25H19BrN6OS
Molecular Weight531.44 g/mol
Exact Mass530.05
IUPAC NameN-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(Br)cc(-n3ccnc3)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C25H19BrN6OS/c1-16-4-5-17(9-22(16)30-25-31-23(14-34-25)18-3-2-6-27-13-18)24(33)29-20-10-19(26)11-21(12-20)32-8-7-28-15-32/h2-15H,1H3,(H,29,33)(H,30,31)
InChIKeyQPEXKJYJFOXLGB-UHFFFAOYSA-N
XLogP6.46
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
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4-hydroxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(thiophen-2-ylcarbamoylamino)benzamide
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CID 89305752

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030437) is N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(Br)cc(-n3ccnc3)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is QPEXKJYJFOXLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6OS/c1-16-4-5-17(9-22(16)30-25-31-23(14-34-25)18-3-2-6-27-13-18)24(33)29-20-10-19(26)11-21(12-20)32-8-7-28-15-32/h2-15H,1H3,(H,29,33)(H,30,31).
What are the key properties of N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 531.44 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-imidazol-1-ylphenyl)-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).