5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine

C17H14FN3O2S2 — CID 4879372

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccccc1Nc1nnc(SCC2COc3ccccc3O2)s1
InChIInChI=1S/C17H14FN3O2S2/c18-12-5-1-2-6-13(12)19-16-20-21-17(25-16)24-10-11-9-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,19,20)
InChIKeyZDLFFBJNNCRABL-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.35
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 4879372) has the molecular formula C17H14FN3O2S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID4879372
Molecular FormulaC17H14FN3O2S2
Molecular Weight375.45 g/mol
Exact Mass375.05
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccccc1Nc1nnc(SCC2COc3ccccc3O2)s1
InChIInChI=1S/C17H14FN3O2S2/c18-12-5-1-2-6-13(12)19-16-20-21-17(25-16)24-10-11-9-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,19,20)
InChIKeyZDLFFBJNNCRABL-UHFFFAOYSA-N
XLogP4.35
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

N-(2-fluorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2588571
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 40560885
N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
N-(2-fluorophenyl)-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8933125
N-(2-fluorophenyl)-5-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8933127
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55375050
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354023
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354031
N-carbamoyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5223377

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine (CID 4879372) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine is Fc1ccccc1Nc1nnc(SCC2COc3ccccc3O2)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZDLFFBJNNCRABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S2/c18-12-5-1-2-6-13(12)19-16-20-21-17(25-16)24-10-11-9-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 375.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4879372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).