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

C19H11F4N7OS — CID 162722810

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1
InChIInChI=1S/C19H11F4N7OS/c20-11-5-10(17-27-28-18(31-17)16(22)23)12(21)3-9(11)6-30-7-14(26-29-30)8-1-2-13-15(4-8)32-19(24)25-13/h1-5,7,16H,6H2,(H2,24,25)
InChIKeyKJHWCWXQYCGHGB-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.45
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722810) has the molecular formula C19H11F4N7OS and a molecular weight of 461.40 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722810
Molecular FormulaC19H11F4N7OS
Molecular Weight461.40 g/mol
Exact Mass461.07
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1
InChIInChI=1S/C19H11F4N7OS/c20-11-5-10(17-27-28-18(31-17)16(22)23)12(21)3-9(11)6-30-7-14(26-29-30)8-1-2-13-15(4-8)32-19(24)25-13/h1-5,7,16H,6H2,(H2,24,25)
InChIKeyKJHWCWXQYCGHGB-UHFFFAOYSA-N
XLogP4.45
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722810) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is KJHWCWXQYCGHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N7OS/c20-11-5-10(17-27-28-18(31-17)16(22)23)12(21)3-9(11)6-30-7-14(26-29-30)8-1-2-13-15(4-8)32-19(24)25-13/h1-5,7,16H,6H2,(H2,24,25).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 461.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).