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

C17H15BrN4OS — CID 22478655

IUPACN-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ncc(Br)s2)cc1
InChIInChI=1S/C17H15BrN4OS/c18-15-10-21-17(24-15)20-9-11-5-7-12(8-6-11)16(23)22-14-4-2-1-3-13(14)19/h1-8,10H,9,19H2,(H,20,21)(H,22,23)
InChIKeyVYYMOFXSMFKXOG-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.35
Rot. Bonds5

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

N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide (PubChem CID 22478655) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide
PubChem CID22478655
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC NameN-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ncc(Br)s2)cc1
InChIInChI=1S/C17H15BrN4OS/c18-15-10-21-17(24-15)20-9-11-5-7-12(8-6-11)16(23)22-14-4-2-1-3-13(14)19/h1-8,10H,9,19H2,(H,20,21)(H,22,23)
InChIKeyVYYMOFXSMFKXOG-UHFFFAOYSA-N
XLogP4.35
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide (CID 22478655) is N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2ncc(Br)s2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide?
The InChIKey is VYYMOFXSMFKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c18-15-10-21-17(24-15)20-9-11-5-7-12(8-6-11)16(23)22-14-4-2-1-3-13(14)19/h1-8,10H,9,19H2,(H,20,21)(H,22,23).
What are the key properties of N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide has a molecular weight of 403.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(5-bromo-1,3-thiazol-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 22478655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).