N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine

C26H29N5OS — CID 177349139

IUPACN-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine
SMILESCc1cc(C)cc(-c2ccc(CC(=O)NCc3ccc(-c4cnc(N)[nH]4)cc3)cc2)c1.NS
InChIInChI=1S/C26H26N4O.H3NS/c1-17-11-18(2)13-23(12-17)21-7-3-19(4-8-21)14-25(31)28-15-20-5-9-22(10-6-20)24-16-29-26(27)30-24;1-2/h3-13,16H,14-15H2,1-2H3,(H,28,31)(H3,27,29,30);2H,1H2
InChIKeyOLOPVNOWTUQJJL-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.59
Rot. Bonds6

About N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine

N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine (PubChem CID 177349139) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine.

Molecular Properties

Compound NameN-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine
PubChem CID177349139
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC NameN-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine
SMILESCc1cc(C)cc(-c2ccc(CC(=O)NCc3ccc(-c4cnc(N)[nH]4)cc3)cc2)c1.NS
InChIInChI=1S/C26H26N4O.H3NS/c1-17-11-18(2)13-23(12-17)21-7-3-19(4-8-21)14-25(31)28-15-20-5-9-22(10-6-20)24-16-29-26(27)30-24;1-2/h3-13,16H,14-15H2,1-2H3,(H,28,31)(H3,27,29,30);2H,1H2
InChIKeyOLOPVNOWTUQJJL-UHFFFAOYSA-N
XLogP4.59
TPSA109.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(4-ethylphenyl)phenyl]acetamide
CID 177349338
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(oxan-4-yl)phenyl]acetamide;thiohydroxylamine
CID 177349308
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(4-chlorophenyl)-3-pyridinyl]acetamide;thiohydroxylamine
CID 177349019
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-(3-phenyl-2,3-dihydro-1H-indol-5-yl)acetamide
CID 177349013
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[6-(piperidin-4-ylsulfonylamino)-3-pyridinyl]acetamide
CID 177349144
2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(3,4-dichlorophenyl)ethanone
CID 158314865
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]methyl]-2-[4-(phenylsulfanylamino)phenyl]acetamide
CID 177349110
N-[(4-aminophenyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539487
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine?
The IUPAC name of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine (CID 177349139) is N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine.
What is the SMILES notation for N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine?
The canonical SMILES for N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine is Cc1cc(C)cc(-c2ccc(CC(=O)NCc3ccc(-c4cnc(N)[nH]4)cc3)cc2)c1.NS.
What is the InChIKey of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine?
The InChIKey is OLOPVNOWTUQJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.H3NS/c1-17-11-18(2)13-23(12-17)21-7-3-19(4-8-21)14-25(31)28-15-20-5-9-22(10-6-20)24-16-29-26(27)30-24;1-2/h3-13,16H,14-15H2,1-2H3,(H,28,31)(H3,27,29,30);2H,1H2.
What are the key properties of N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine?
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine has a molecular weight of 459.62 g/mol, XLogP of 4.59, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(3,5-dimethylphenyl)phenyl]acetamide;thiohydroxylamine is sourced from PubChem (CID 177349139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).