2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C22H22F3N3O3S2 — CID 41166156

IUPAC2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H22F3N3O3S2/c1-27(17-9-10-33(30,31)14-17)20(29)13-32-21-26-18-11-16(22(23,24)25)7-8-19(18)28(21)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m1/s1
InChIKeyRIMSIVXTOMIKJU-QGZVFWFLSA-N
MW497.56 g/mol
LogP3.84
Rot. Bonds6

About 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 41166156) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID41166156
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H22F3N3O3S2/c1-27(17-9-10-33(30,31)14-17)20(29)13-32-21-26-18-11-16(22(23,24)25)7-8-19(18)28(21)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m1/s1
InChIKeyRIMSIVXTOMIKJU-QGZVFWFLSA-N
XLogP3.84
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41168991
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CID 6599757
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 4030976
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183664
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 4033074
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 26434941
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98419082
3-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689137
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 41166156) is 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is RIMSIVXTOMIKJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c1-27(17-9-10-33(30,31)14-17)20(29)13-32-21-26-18-11-16(22(23,24)25)7-8-19(18)28(21)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m1/s1.
What are the key properties of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 497.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 41166156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).