2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole

C8H11F2N3OS — CID 128504503

IUPAC2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(N2CCCSCC2)o1
InChIInChI=1S/C8H11F2N3OS/c9-6(10)7-11-12-8(14-7)13-2-1-4-15-5-3-13/h6H,1-5H2
InChIKeyOGBHHTKVEJVMDJ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.95
Rot. Bonds2

About 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole

2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole (PubChem CID 128504503) has the molecular formula C8H11F2N3OS and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
PubChem CID128504503
Molecular FormulaC8H11F2N3OS
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
SMILESFC(F)c1nnc(N2CCCSCC2)o1
InChIInChI=1S/C8H11F2N3OS/c9-6(10)7-11-12-8(14-7)13-2-1-4-15-5-3-13/h6H,1-5H2
InChIKeyOGBHHTKVEJVMDJ-UHFFFAOYSA-N
XLogP1.95
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole (CID 128504503) is 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole is FC(F)c1nnc(N2CCCSCC2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The InChIKey is OGBHHTKVEJVMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3OS/c9-6(10)7-11-12-8(14-7)13-2-1-4-15-5-3-13/h6H,1-5H2.
What are the key properties of 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole has a molecular weight of 235.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 128504503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).