cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium

C18H23FN3O3S2+ — CID 9285935

IUPACcyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
SMILESO=S1(=O)CC[C@@H](Cc2nn(C[NH+](Cc3ccc(F)cc3)C3CC3)c(=S)o2)C1
InChIInChI=1S/C18H22FN3O3S2/c19-15-3-1-13(2-4-15)10-21(16-5-6-16)12-22-18(26)25-17(20-22)9-14-7-8-27(23,24)11-14/h1-4,14,16H,5-12H2/p+1/t14-/m0/s1
InChIKeyCYVVGODPWVMJID-AWEZNQCLSA-O
MW412.53 g/mol
LogP1.53
Rot. Bonds7

About cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium

cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium (PubChem CID 9285935) has the molecular formula C18H23FN3O3S2+ and a molecular weight of 412.53 g/mol. Its IUPAC name is cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
PubChem CID9285935
Molecular FormulaC18H23FN3O3S2+
Molecular Weight412.53 g/mol
Exact Mass412.12
IUPAC Namecyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
SMILESO=S1(=O)CC[C@@H](Cc2nn(C[NH+](Cc3ccc(F)cc3)C3CC3)c(=S)o2)C1
InChIInChI=1S/C18H22FN3O3S2/c19-15-3-1-13(2-4-15)10-21(16-5-6-16)12-22-18(26)25-17(20-22)9-14-7-8-27(23,24)11-14/h1-4,14,16H,5-12H2/p+1/t14-/m0/s1
InChIKeyCYVVGODPWVMJID-AWEZNQCLSA-O
XLogP1.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium with MolForge

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Related Compounds

[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9193898
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9241572
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9193597
[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
CID 9281382
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9236108
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60585460
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium (CID 9285935) is cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium is O=S1(=O)CC[C@@H](Cc2nn(C[NH+](Cc3ccc(F)cc3)C3CC3)c(=S)o2)C1.
What is the InChIKey of cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
The InChIKey is CYVVGODPWVMJID-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H22FN3O3S2/c19-15-3-1-13(2-4-15)10-21(16-5-6-16)12-22-18(26)25-17(20-22)9-14-7-8-27(23,24)11-14/h1-4,14,16H,5-12H2/p+1/t14-/m0/s1.
What are the key properties of cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium has a molecular weight of 412.53 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 9285935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).