2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide

C20H20FN3O3S — CID 25334322

IUPAC2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1c(C[C@@H]2CCS(=O)(=O)C2)nc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c21-15-4-3-5-16(11-15)22-20(25)12-24-18-7-2-1-6-17(18)23-19(24)10-14-8-9-28(26,27)13-14/h1-7,11,14H,8-10,12-13H2,(H,22,25)/t14-/m0/s1
InChIKeyYIYCWZSYTRZKMR-AWEZNQCLSA-N
MW401.46 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide

2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 25334322) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID25334322
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1c(C[C@@H]2CCS(=O)(=O)C2)nc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c21-15-4-3-5-16(11-15)22-20(25)12-24-18-7-2-1-6-17(18)23-19(24)10-14-8-9-28(26,27)13-14/h1-7,11,14H,8-10,12-13H2,(H,22,25)/t14-/m0/s1
InChIKeyYIYCWZSYTRZKMR-AWEZNQCLSA-N
XLogP2.79
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide
CID 8006671
N-[[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029315
(1S)-1-(2,4-difluorophenyl)-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]ethanol
CID 94386657
N-[[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17029460
N-[3-[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 17031356
N-[2-[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]propanamide
CID 17030281
2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 17033179
2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 51124218
N-[1-[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030134
2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-fluorophenyl)acetamide
CID 53097796
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 99961864
N-[1-[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]butyl]benzamide
CID 42892093

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 25334322) is 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide is O=C(Cn1c(C[C@@H]2CCS(=O)(=O)C2)nc2ccccc21)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is YIYCWZSYTRZKMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-15-4-3-5-16(11-15)22-20(25)12-24-18-7-2-1-6-17(18)23-19(24)10-14-8-9-28(26,27)13-14/h1-7,11,14H,8-10,12-13H2,(H,22,25)/t14-/m0/s1.
What are the key properties of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 401.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 25334322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).