2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H23N3O4S — CID 22576392

IUPAC2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-27-18-7-3-15(4-8-18)12-24-17(13-25)11-22-21(24)29-14-20(26)23-16-5-9-19(28-2)10-6-16/h3-11,25H,12-14H2,1-2H3,(H,23,26)
InChIKeyOXTYBRVEPYBLAR-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.17
Rot. Bonds9

About 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 22576392) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID22576392
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-27-18-7-3-15(4-8-18)12-24-17(13-25)11-22-21(24)29-14-20(26)23-16-5-9-19(28-2)10-6-16/h3-11,25H,12-14H2,1-2H3,(H,23,26)
InChIKeyOXTYBRVEPYBLAR-UHFFFAOYSA-N
XLogP3.17
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576394
N-(3-acetamidophenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 24793674
N-(2,4-difluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576427
N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576207
N-(3,4-dimethoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576329
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
CID 41342100
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576357
N,N-diethyl-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576409
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 22576504
N-(3,4-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 18589637

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 22576392) is 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is OXTYBRVEPYBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-27-18-7-3-15(4-8-18)12-24-17(13-25)11-22-21(24)29-14-20(26)23-16-5-9-19(28-2)10-6-16/h3-11,25H,12-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 22576392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).