3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

C21H21FN2O4S2 — CID 60585460

IUPAC3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3ccc(OCc4ccc(F)cc4)cc3)o2)C1
InChIInChI=1S/C21H21FN2O4S2/c22-18-5-1-15(2-6-18)12-27-19-7-3-16(4-8-19)13-29-21-24-23-20(28-21)11-17-9-10-30(25,26)14-17/h1-8,17H,9-14H2
InChIKeyWXBDFVUXGDZMSO-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.06
Rot. Bonds8

About 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (PubChem CID 60585460) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
PubChem CID60585460
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3ccc(OCc4ccc(F)cc4)cc3)o2)C1
InChIInChI=1S/C21H21FN2O4S2/c22-18-5-1-15(2-6-18)12-27-19-7-3-16(4-8-19)13-29-21-24-23-20(28-21)11-17-9-10-30(25,26)14-17/h1-8,17H,9-14H2
InChIKeyWXBDFVUXGDZMSO-UHFFFAOYSA-N
XLogP4.06
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30348895
3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015514
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
3-[[5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 51124147
3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626575
3-[[5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015554
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
CID 9379388
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437
3-[[5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626526
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41414087

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (CID 60585460) is 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nnc(SCc3ccc(OCc4ccc(F)cc4)cc3)o2)C1.
What is the InChIKey of 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is WXBDFVUXGDZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c22-18-5-1-15(2-6-18)12-27-19-7-3-16(4-8-19)13-29-21-24-23-20(28-21)11-17-9-10-30(25,26)14-17/h1-8,17H,9-14H2.
What are the key properties of 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 448.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 60585460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).