2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide

C21H23N3O2S — CID 7621384

IUPAC2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCc1ccc(Cn2cc(CO)nc2SCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-8-10-17(11-9-16)12-24-13-18(14-25)22-21(24)27-15-20(26)23(2)19-6-4-3-5-7-19/h3-11,13,25H,12,14-15H2,1-2H3
InChIKeyBCXIYRCWJJMYND-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide

2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide (PubChem CID 7621384) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
PubChem CID7621384
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCc1ccc(Cn2cc(CO)nc2SCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-8-10-17(11-9-16)12-24-13-18(14-25)22-21(24)27-15-20(26)23(2)19-6-4-3-5-7-19/h3-11,13,25H,12,14-15H2,1-2H3
InChIKeyBCXIYRCWJJMYND-UHFFFAOYSA-N
XLogP3.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7621266
1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996371
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7621499
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996389
N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621426
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
[1-[(4-methylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 43996535
(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
CID 7621451
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733
N-methyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7566487

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide (CID 7621384) is 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide is Cc1ccc(Cn2cc(CO)nc2SCC(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The InChIKey is BCXIYRCWJJMYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16-8-10-17(11-9-16)12-24-13-18(14-25)22-21(24)27-15-20(26)23(2)19-6-4-3-5-7-19/h3-11,13,25H,12,14-15H2,1-2H3.
What are the key properties of 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide has a molecular weight of 381.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide is sourced from PubChem (CID 7621384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).