N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide

C20H19ClFN3O2S — CID 27558417

IUPACN-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESO=C(Cn1c(CO)cnc1SCc1c(F)cccc1Cl)NCc1ccccc1
InChIInChI=1S/C20H19ClFN3O2S/c21-17-7-4-8-18(22)16(17)13-28-20-24-10-15(12-26)25(20)11-19(27)23-9-14-5-2-1-3-6-14/h1-8,10,26H,9,11-13H2,(H,23,27)
InChIKeyOISILAGVLYOTQE-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.78
Rot. Bonds8

About N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide

N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide (PubChem CID 27558417) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide
PubChem CID27558417
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC NameN-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESO=C(Cn1c(CO)cnc1SCc1c(F)cccc1Cl)NCc1ccccc1
InChIInChI=1S/C20H19ClFN3O2S/c21-17-7-4-8-18(22)16(17)13-28-20-24-10-15(12-26)25(20)11-19(27)23-9-14-5-2-1-3-6-14/h1-8,10,26H,9,11-13H2,(H,23,27)
InChIKeyOISILAGVLYOTQE-UHFFFAOYSA-N
XLogP3.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide (CID 27558417) is N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide is O=C(Cn1c(CO)cnc1SCc1c(F)cccc1Cl)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The InChIKey is OISILAGVLYOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c21-17-7-4-8-18(22)16(17)13-28-20-24-10-15(12-26)25(20)11-19(27)23-9-14-5-2-1-3-6-14/h1-8,10,26H,9,11-13H2,(H,23,27).
What are the key properties of N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide?
N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide has a molecular weight of 419.91 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 27558417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).