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

C20H22FN3O2S — CID 18121496

IUPAC2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCCn1c(=O)n(CC(=O)NCCSCc2ccccc2F)c2ccccc21
InChIInChI=1S/C20H22FN3O2S/c1-2-23-17-9-5-6-10-18(17)24(20(23)26)13-19(25)22-11-12-27-14-15-7-3-4-8-16(15)21/h3-10H,2,11-14H2,1H3,(H,22,25)
InChIKeyIHMLDHKVVCCEPY-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.01
Rot. Bonds8

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

2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 18121496) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID18121496
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCCn1c(=O)n(CC(=O)NCCSCc2ccccc2F)c2ccccc21
InChIInChI=1S/C20H22FN3O2S/c1-2-23-17-9-5-6-10-18(17)24(20(23)26)13-19(25)22-11-12-27-14-15-7-3-4-8-16(15)21/h3-10H,2,11-14H2,1H3,(H,22,25)
InChIKeyIHMLDHKVVCCEPY-UHFFFAOYSA-N
XLogP3.01
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 18121496) is 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide is CCn1c(=O)n(CC(=O)NCCSCc2ccccc2F)c2ccccc21.
What is the InChIKey of 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is IHMLDHKVVCCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-2-23-17-9-5-6-10-18(17)24(20(23)26)13-19(25)22-11-12-27-14-15-7-3-4-8-16(15)21/h3-10H,2,11-14H2,1H3,(H,22,25).
What are the key properties of 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 18121496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).