N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide

C19H20FN3O2S — CID 51318837

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCn1c(=O)n(CC(=O)NCCSCc2ccccc2F)c2ccccc21
InChIInChI=1S/C19H20FN3O2S/c1-22-16-8-4-5-9-17(16)23(19(22)25)12-18(24)21-10-11-26-13-14-6-2-3-7-15(14)20/h2-9H,10-13H2,1H3,(H,21,24)
InChIKeyBHQZABHUGOZJEV-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.53
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide (PubChem CID 51318837) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
PubChem CID51318837
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCn1c(=O)n(CC(=O)NCCSCc2ccccc2F)c2ccccc21
InChIInChI=1S/C19H20FN3O2S/c1-22-16-8-4-5-9-17(16)23(19(22)25)12-18(24)21-10-11-26-13-14-6-2-3-7-15(14)20/h2-9H,10-13H2,1H3,(H,21,24)
InChIKeyBHQZABHUGOZJEV-UHFFFAOYSA-N
XLogP2.53
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide (CID 51318837) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide is Cn1c(=O)n(CC(=O)NCCSCc2ccccc2F)c2ccccc21.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The InChIKey is BHQZABHUGOZJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-22-16-8-4-5-9-17(16)23(19(22)25)12-18(24)21-10-11-26-13-14-6-2-3-7-15(14)20/h2-9H,10-13H2,1H3,(H,21,24).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide has a molecular weight of 373.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 51318837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).