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

C20H22FN3O2S — CID 16611484

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)NCCSCc2ccccc2F)c2ccccc21
InChIInChI=1S/C20H22FN3O2S/c1-23-17-8-4-5-9-18(17)24(20(23)26)12-10-19(25)22-11-13-27-14-15-6-2-3-7-16(15)21/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyHVBOEWZDZDHMBP-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.92
Rot. Bonds8

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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (PubChem CID 16611484) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
PubChem CID16611484
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)NCCSCc2ccccc2F)c2ccccc21
InChIInChI=1S/C20H22FN3O2S/c1-23-17-8-4-5-9-18(17)24(20(23)26)12-10-19(25)22-11-13-27-14-15-6-2-3-7-16(15)21/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyHVBOEWZDZDHMBP-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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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Related Compounds

2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(2-methylphenyl)acetamide
CID 664058
Fluorphine
CID 145964378
(R)-1-ethyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067641
(R)-1-isopropyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067645
(S)-1-(3-(methylamino)-1-phenylpropyl)-3-propyl-1H-benzo[d]imidazol-2(3H)-one
CID 16067646
(R)-1-(3-(methylamino)-1-phenylpropyl)-3-propyl-1H-benzo[d]imidazol-2(3H)-one
CID 16067647
(R)-1-methyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067731
(R)-4-fluoro-1-isopropyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067835
(R)-1-ethyl-4-fluoro-3-(1-(3-fluorophenyl)-3-(methylamino)propyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067945
3-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-one
CID 962314
N-(1-benzyl-5-oxopyrrolidin-3-yl)-N'-(2,4-difluorophenyl)urea
CID 3237089
N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide
CID 24817980

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (CID 16611484) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is Cn1c(=O)n(CCC(=O)NCCSCc2ccccc2F)c2ccccc21.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The InChIKey is HVBOEWZDZDHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-23-17-8-4-5-9-18(17)24(20(23)26)12-10-19(25)22-11-13-27-14-15-6-2-3-7-16(15)21/h2-9H,10-14H2,1H3,(H,22,25).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide has a molecular weight of 387.48 g/mol, XLogP of 2.92, 8 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]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is sourced from PubChem (CID 16611484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).