N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

C24H28N4O2S — CID 53082361

IUPACN-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N4O2S/c1-3-4-13-25-23(30)20-9-11-21(12-10-20)28-15-14-26-24(28)31-17-22(29)27-16-19-7-5-18(2)6-8-19/h5-12,14-15H,3-4,13,16-17H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyPMLNPACEOAZHIF-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.12
Rot. Bonds10

About N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (PubChem CID 53082361) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
PubChem CID53082361
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N4O2S/c1-3-4-13-25-23(30)20-9-11-21(12-10-20)28-15-14-26-24(28)31-17-22(29)27-16-19-7-5-18(2)6-8-19/h5-12,14-15H,3-4,13,16-17H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyPMLNPACEOAZHIF-UHFFFAOYSA-N
XLogP4.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
N-[(5-methylfuran-2-yl)methyl]-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082336
N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082358
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 53082274
N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53043426
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 78887793
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 18161956
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 18163998
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-propylacetamide
CID 40657989
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082227

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The IUPAC name of N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (CID 53082361) is N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.
What is the SMILES notation for N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The canonical SMILES for N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The InChIKey is PMLNPACEOAZHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-4-13-25-23(30)20-9-11-21(12-10-20)28-15-14-26-24(28)31-17-22(29)27-16-19-7-5-18(2)6-8-19/h5-12,14-15H,3-4,13,16-17H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide has a molecular weight of 436.58 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is sourced from PubChem (CID 53082361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).