N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

C24H18FN5O3S — CID 3226346

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN5O3S/c25-16-7-5-15(6-8-16)12-29-18-3-1-2-4-19(18)30-23(29)27-28-24(30)34-13-22(31)26-17-9-10-20-21(11-17)33-14-32-20/h1-11H,12-14H2,(H,26,31)
InChIKeyROXIAXGBUYUEQC-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.33
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (PubChem CID 3226346) has the molecular formula C24H18FN5O3S and a molecular weight of 475.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
PubChem CID3226346
Molecular FormulaC24H18FN5O3S
Molecular Weight475.51 g/mol
Exact Mass475.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN5O3S/c25-16-7-5-15(6-8-16)12-29-18-3-1-2-4-19(18)30-23(29)27-28-24(30)34-13-22(31)26-17-9-10-20-21(11-17)33-14-32-20/h1-11H,12-14H2,(H,26,31)
InChIKeyROXIAXGBUYUEQC-UHFFFAOYSA-N
XLogP4.33
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226406
N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 43816368
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 29170580
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16503436
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46295730
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680776
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4549920
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996496

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (CID 3226346) is N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is O=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The InChIKey is ROXIAXGBUYUEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3S/c25-16-7-5-15(6-8-16)12-29-18-3-1-2-4-19(18)30-23(29)27-28-24(30)34-13-22(31)26-17-9-10-20-21(11-17)33-14-32-20/h1-11H,12-14H2,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide has a molecular weight of 475.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 3226346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).