N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide

C22H25N3O3S — CID 7621936

IUPACN-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2cc(CO)nc2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-4-5-16(2)20(10-15)24-21(27)14-29-22-23-18(13-26)12-25(22)11-17-6-8-19(28-3)9-7-17/h4-10,12,26H,11,13-14H2,1-3H3,(H,24,27)
InChIKeyBECMHFUUPWRGRS-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.78
Rot. Bonds8

About N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide

N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide (PubChem CID 7621936) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
PubChem CID7621936
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2cc(CO)nc2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-4-5-16(2)20(10-15)24-21(27)14-29-22-23-18(13-26)12-25(22)11-17-6-8-19(28-3)9-7-17/h4-10,12,26H,11,13-14H2,1-3H3,(H,24,27)
InChIKeyBECMHFUUPWRGRS-UHFFFAOYSA-N
XLogP3.78
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 43996459
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7621499
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7621960
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3996618
N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621426
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621863
[2-[(4-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622046
N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3903002
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3945025
[2-[(3-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622044

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide (CID 7621936) is N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide is COc1ccc(Cn2cc(CO)nc2SCC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
The InChIKey is BECMHFUUPWRGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-4-5-16(2)20(10-15)24-21(27)14-29-22-23-18(13-26)12-25(22)11-17-6-8-19(28-3)9-7-17/h4-10,12,26H,11,13-14H2,1-3H3,(H,24,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide has a molecular weight of 411.53 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 7621936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).