6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine

C18H11F3N8OS — CID 162722222

IUPAC6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ncc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1
InChIInChI=1S/C18H11F3N8OS/c19-10-3-9(16-26-27-17(30-16)15(20)21)5-23-13(10)7-29-6-12(25-28-29)8-1-2-11-14(4-8)31-18(22)24-11/h1-6,15H,7H2,(H2,22,24)
InChIKeyOYHLBUPIQUVAAS-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.71
Rot. Bonds5

About 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine

6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722222) has the molecular formula C18H11F3N8OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722222
Molecular FormulaC18H11F3N8OS
Molecular Weight444.40 g/mol
Exact Mass444.07
IUPAC Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ncc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1
InChIInChI=1S/C18H11F3N8OS/c19-10-3-9(16-26-27-17(30-16)15(20)21)5-23-13(10)7-29-6-12(25-28-29)8-1-2-11-14(4-8)31-18(22)24-11/h1-6,15H,7H2,(H2,22,24)
InChIKeyOYHLBUPIQUVAAS-UHFFFAOYSA-N
XLogP3.71
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722222) is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3cn(Cc4ncc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1.
What is the InChIKey of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is OYHLBUPIQUVAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N8OS/c19-10-3-9(16-26-27-17(30-16)15(20)21)5-23-13(10)7-29-6-12(25-28-29)8-1-2-11-14(4-8)31-18(22)24-11/h1-6,15H,7H2,(H2,22,24).
What are the key properties of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 444.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).