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

C24H17ClFN5O3S — CID 3226406

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClFN5O3S/c25-16-4-3-5-17(26)15(16)11-30-18-6-1-2-7-19(18)31-23(30)28-29-24(31)35-12-22(32)27-14-8-9-20-21(10-14)34-13-33-20/h1-10H,11-13H2,(H,27,32)
InChIKeyOGUSFIVGMXCHHA-UHFFFAOYSA-N
MW509.95 g/mol
LogP4.98
Rot. Bonds6

About 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

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 (PubChem CID 3226406) has the molecular formula C24H17ClFN5O3S and a molecular weight of 509.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
PubChem CID3226406
Molecular FormulaC24H17ClFN5O3S
Molecular Weight509.95 g/mol
Exact Mass509.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClFN5O3S/c25-16-4-3-5-17(26)15(16)11-30-18-6-1-2-7-19(18)31-23(30)28-29-24(31)35-12-22(32)27-14-8-9-20-21(10-14)34-13-33-20/h1-10H,11-13H2,(H,27,32)
InChIKeyOGUSFIVGMXCHHA-UHFFFAOYSA-N
XLogP4.98
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226346
N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
CID 1143382
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea
CID 2210538
N-(3-chloro-4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2408357
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163375
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-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
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-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16511803
N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135634796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is OGUSFIVGMXCHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O3S/c25-16-4-3-5-17(26)15(16)11-30-18-6-1-2-7-19(18)31-23(30)28-29-24(31)35-12-22(32)27-14-8-9-20-21(10-14)34-13-33-20/h1-10H,11-13H2,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 509.95 g/mol, XLogP of 4.98, 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-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 3226406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).