N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C25H22FN3O2S2 — CID 2545709

IUPACN-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)s2)c(C)c1
InChIInChI=1S/C25H22FN3O2S2/c1-15-8-9-21(16(2)10-15)27-24-28-29-25(33-24)32-14-19-12-20(26)11-18-13-30-23(31-22(18)19)17-6-4-3-5-7-17/h3-12,23H,13-14H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyWFNZLGAUZBYEME-QHCPKHFHSA-N
MW479.60 g/mol
LogP6.94
Rot. Bonds6

About N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2545709) has the molecular formula C25H22FN3O2S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2545709
Molecular FormulaC25H22FN3O2S2
Molecular Weight479.60 g/mol
Exact Mass479.11
IUPAC NameN-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)s2)c(C)c1
InChIInChI=1S/C25H22FN3O2S2/c1-15-8-9-21(16(2)10-15)27-24-28-29-25(33-24)32-14-19-12-20(26)11-18-13-30-23(31-22(18)19)17-6-4-3-5-7-17/h3-12,23H,13-14H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyWFNZLGAUZBYEME-QHCPKHFHSA-N
XLogP6.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine
CID 7889410
4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline
CID 9324731
1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium
CID 8827451
2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 41136813
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate
CID 8776239
N-(2,4-dimethylphenyl)-5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7825135
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41059438
5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2589084
N-(2,4-dimethylphenyl)-5-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 3631724
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 17476258
3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde
CID 7612353

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2545709) is N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)s2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WFNZLGAUZBYEME-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22FN3O2S2/c1-15-8-9-21(16(2)10-15)27-24-28-29-25(33-24)32-14-19-12-20(26)11-18-13-30-23(31-22(18)19)17-6-4-3-5-7-17/h3-12,23H,13-14H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 479.60 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2545709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).