N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H12F4N4O3S3 — CID 2399966

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H12F4N4O3S3/c19-15(20)31-11-4-1-9(2-5-11)24-16-25-26-17(32-16)30-8-14(27)23-10-3-6-12-13(7-10)29-18(21,22)28-12/h1-7,15H,8H2,(H,23,27)(H,24,25)
InChIKeyIMGZQNKJKXYJES-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.65
Rot. Bonds8

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2399966) has the molecular formula C18H12F4N4O3S3 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2399966
Molecular FormulaC18H12F4N4O3S3
Molecular Weight504.51 g/mol
Exact Mass504.00
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H12F4N4O3S3/c19-15(20)31-11-4-1-9(2-5-11)24-16-25-26-17(32-16)30-8-14(27)23-10-3-6-12-13(7-10)29-18(21,22)28-12/h1-7,15H,8H2,(H,23,27)(H,24,25)
InChIKeyIMGZQNKJKXYJES-UHFFFAOYSA-N
XLogP5.65
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910792
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 26499260
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 30932306
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402808
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 18561101

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2399966) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(Nc2ccc(SC(F)F)cc2)s1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IMGZQNKJKXYJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3S3/c19-15(20)31-11-4-1-9(2-5-11)24-16-25-26-17(32-16)30-8-14(27)23-10-3-6-12-13(7-10)29-18(21,22)28-12/h1-7,15H,8H2,(H,23,27)(H,24,25).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 504.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2399966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).