N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide

C20H22FN3O2S — CID 50744208

IUPACN-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
SMILESCC(C)Sc1cc2c(cc1NC(=O)Cc1cccc(F)c1)n(C)c(=O)n2C
InChIInChI=1S/C20H22FN3O2S/c1-12(2)27-18-11-17-16(23(3)20(26)24(17)4)10-15(18)22-19(25)9-13-6-5-7-14(21)8-13/h5-8,10-12H,9H2,1-4H3,(H,22,25)
InChIKeyKUXYZWBWLVWTPI-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.70
Rot. Bonds5

About N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide

N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide (PubChem CID 50744208) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
PubChem CID50744208
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
SMILESCC(C)Sc1cc2c(cc1NC(=O)Cc1cccc(F)c1)n(C)c(=O)n2C
InChIInChI=1S/C20H22FN3O2S/c1-12(2)27-18-11-17-16(23(3)20(26)24(17)4)10-15(18)22-19(25)9-13-6-5-7-14(21)8-13/h5-8,10-12H,9H2,1-4H3,(H,22,25)
InChIKeyKUXYZWBWLVWTPI-UHFFFAOYSA-N
XLogP3.70
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)propanamide
CID 28588137
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 110785396
2-(3-fluorophenyl)-N-(3-hydroxy-2-methylphenyl)acetamide
CID 64793447
N-(4-bromo-2,5-difluorophenyl)-2-(3-fluorophenyl)acetamide
CID 103842716
N-(5-fluoro-2-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 110776591
N-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)acetamide
CID 43806426
N-(5-amino-2,4-dimethylphenyl)-2-(3-fluorophenyl)acetamide
CID 104757005
N-(2-amino-4-methylphenyl)-2-(3-fluorophenyl)acetamide
CID 43259058
2-(3-fluorophenyl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 131944894
2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43419046
2-(3-fluorophenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 24525372
2-(3-fluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 26515848

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide (CID 50744208) is N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide is CC(C)Sc1cc2c(cc1NC(=O)Cc1cccc(F)c1)n(C)c(=O)n2C.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
The InChIKey is KUXYZWBWLVWTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-12(2)27-18-11-17-16(23(3)20(26)24(17)4)10-15(18)22-19(25)9-13-6-5-7-14(21)8-13/h5-8,10-12H,9H2,1-4H3,(H,22,25).
What are the key properties of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide has a molecular weight of 387.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 50744208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).