2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide

C16H20ClN3O3S — CID 18571090

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(CO)cnc1SCc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3O3S/c1-23-6-5-18-15(22)9-20-14(10-21)8-19-16(20)24-11-12-3-2-4-13(17)7-12/h2-4,7-8,21H,5-6,9-11H2,1H3,(H,18,22)
InChIKeyVHGCXQJMWQTQCT-UHFFFAOYSA-N
MW369.87 g/mol
LogP2.08
Rot. Bonds9

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 18571090) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID18571090
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(CO)cnc1SCc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3O3S/c1-23-6-5-18-15(22)9-20-14(10-21)8-19-16(20)24-11-12-3-2-4-13(17)7-12/h2-4,7-8,21H,5-6,9-11H2,1H3,(H,18,22)
InChIKeyVHGCXQJMWQTQCT-UHFFFAOYSA-N
XLogP2.08
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)acetamide
CID 41342173
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27558412
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
2-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41342036
[3-(3-methoxypropyl)-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 42795516
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
N-cyclopropyl-2-[2-[(3-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571018
N-ethyl-2-[5-(hydroxymethyl)-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylimidazol-1-yl]acetamide
CID 41341957
6-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 66940785
[3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576484

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide (CID 18571090) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1c(CO)cnc1SCc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is VHGCXQJMWQTQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-23-6-5-18-15(22)9-20-14(10-21)8-19-16(20)24-11-12-3-2-4-13(17)7-12/h2-4,7-8,21H,5-6,9-11H2,1H3,(H,18,22).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 369.87 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 18571090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).