2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C20H21F2N3O4S — CID 33248390

IUPAC2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2nc3ccccc3n2C(F)F)cc(OC)c1OC
InChIInChI=1S/C20H21F2N3O4S/c1-27-15-8-12(9-16(28-2)18(15)29-3)10-23-17(26)11-30-20-24-13-6-4-5-7-14(13)25(20)19(21)22/h4-9,19H,10-11H2,1-3H3,(H,23,26)
InChIKeyNITBZHHXEJBNIA-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.87
Rot. Bonds9

About 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 33248390) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID33248390
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC Name2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2nc3ccccc3n2C(F)F)cc(OC)c1OC
InChIInChI=1S/C20H21F2N3O4S/c1-27-15-8-12(9-16(28-2)18(15)29-3)10-23-17(26)11-30-20-24-13-6-4-5-7-14(13)25(20)19(21)22/h4-9,19H,10-11H2,1-3H3,(H,23,26)
InChIKeyNITBZHHXEJBNIA-UHFFFAOYSA-N
XLogP3.87
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27971803
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34436819
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 24524487
2-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 17419395
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(3,3-dimethylbutyl)acetamide
CID 87019175
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-pentylacetamide
CID 33247965
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 39006163
2-(2-methylphenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483315
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24524493
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 33248390) is 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CSc2nc3ccccc3n2C(F)F)cc(OC)c1OC.
What is the InChIKey of 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is NITBZHHXEJBNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S/c1-27-15-8-12(9-16(28-2)18(15)29-3)10-23-17(26)11-30-20-24-13-6-4-5-7-14(13)25(20)19(21)22/h4-9,19H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 437.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 33248390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).