3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole

C16H12F3N3O3S2 — CID 121097396

IUPAC3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C16H12F3N3O3S2/c17-16(18,19)12-1-3-13(4-2-12)27(23,24)22-7-11(8-22)15-20-14(21-25-15)10-5-6-26-9-10/h1-6,9,11H,7-8H2
InChIKeyRPGGZVOPZOGGBU-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.61
Rot. Bonds4

About 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole

3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 121097396) has the molecular formula C16H12F3N3O3S2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
PubChem CID121097396
Molecular FormulaC16H12F3N3O3S2
Molecular Weight415.42 g/mol
Exact Mass415.03
IUPAC Name3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C16H12F3N3O3S2/c17-16(18,19)12-1-3-13(4-2-12)27(23,24)22-7-11(8-22)15-20-14(21-25-15)10-5-6-26-9-10/h1-6,9,11H,7-8H2
InChIKeyRPGGZVOPZOGGBU-UHFFFAOYSA-N
XLogP3.61
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole (CID 121097396) is 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3ccsc3)no2)C1.
What is the InChIKey of 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is RPGGZVOPZOGGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S2/c17-16(18,19)12-1-3-13(4-2-12)27(23,24)22-7-11(8-22)15-20-14(21-25-15)10-5-6-26-9-10/h1-6,9,11H,7-8H2.
What are the key properties of 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 415.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121097396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).