2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide

C19H26N4O4S — CID 41342173

IUPAC2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(CO)cnc1SCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H26N4O4S/c1-14-3-5-15(6-4-14)9-21-18(26)13-28-19-22-10-16(12-24)23(19)11-17(25)20-7-8-27-2/h3-6,10,24H,7-9,11-13H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyUXBQHHLKKXPEPA-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.85
Rot. Bonds11

About 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide

2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 41342173) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID41342173
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(CO)cnc1SCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H26N4O4S/c1-14-3-5-15(6-4-14)9-21-18(26)13-28-19-22-10-16(12-24)23(19)11-17(25)20-7-8-27-2/h3-6,10,24H,7-9,11-13H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyUXBQHHLKKXPEPA-UHFFFAOYSA-N
XLogP0.85
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 27505247
N-[(4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576217
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41342372
N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139
2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571090
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 41342419
N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27542659
N-ethyl-2-[5-(hydroxymethyl)-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylimidazol-1-yl]acetamide
CID 41341957

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide (CID 41342173) is 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1c(CO)cnc1SCC(=O)NCc1ccc(C)cc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UXBQHHLKKXPEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-14-3-5-15(6-4-14)9-21-18(26)13-28-19-22-10-16(12-24)23(19)11-17(25)20-7-8-27-2/h3-6,10,24H,7-9,11-13H2,1-2H3,(H,20,25)(H,21,26).
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 406.51 g/mol, XLogP of 0.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 41342173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).