2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide

C16H21N3O2S — CID 18570891

IUPAC2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CO)cnc1SCc1cc(C)ccc1C
InChIInChI=1S/C16H21N3O2S/c1-11-4-5-12(2)13(6-11)10-22-16-18-7-14(9-20)19(16)8-15(21)17-3/h4-7,20H,8-10H2,1-3H3,(H,17,21)
InChIKeyVQOUHPZXSFHUKT-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.03
Rot. Bonds6

About 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide (PubChem CID 18570891) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide
PubChem CID18570891
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CO)cnc1SCc1cc(C)ccc1C
InChIInChI=1S/C16H21N3O2S/c1-11-4-5-12(2)13(6-11)10-22-16-18-7-14(9-20)19(16)8-15(21)17-3/h4-7,20H,8-10H2,1-3H3,(H,17,21)
InChIKeyVQOUHPZXSFHUKT-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide (CID 18570891) is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(CO)cnc1SCc1cc(C)ccc1C.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide?
The InChIKey is VQOUHPZXSFHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-4-5-12(2)13(6-11)10-22-16-18-7-14(9-20)19(16)8-15(21)17-3/h4-7,20H,8-10H2,1-3H3,(H,17,21).
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide?
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide has a molecular weight of 319.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 18570891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).