N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H14ClFN4O3S2 — CID 24571829

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H14ClFN4O3S2/c19-12-7-14-15(27-5-4-26-14)8-13(12)22-16(25)9-28-18-24-23-17(29-18)21-11-3-1-2-10(20)6-11/h1-3,6-8H,4-5,9H2,(H,21,23)(H,22,25)
InChIKeyZOUTZLHMYJSWTN-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.58
Rot. Bonds6

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 24571829) has the molecular formula C18H14ClFN4O3S2 and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID24571829
Molecular FormulaC18H14ClFN4O3S2
Molecular Weight452.92 g/mol
Exact Mass452.02
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H14ClFN4O3S2/c19-12-7-14-15(27-5-4-26-14)8-13(12)22-16(25)9-28-18-24-23-17(29-18)21-11-3-1-2-10(20)6-11/h1-3,6-8H,4-5,9H2,(H,21,23)(H,22,25)
InChIKeyZOUTZLHMYJSWTN-UHFFFAOYSA-N
XLogP4.58
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-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

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17417522
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3527865
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 38916745
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8674104
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55375050
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 24571829) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZOUTZLHMYJSWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S2/c19-12-7-14-15(27-5-4-26-14)8-13(12)22-16(25)9-28-18-24-23-17(29-18)21-11-3-1-2-10(20)6-11/h1-3,6-8H,4-5,9H2,(H,21,23)(H,22,25).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 452.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24571829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).