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

C19H12F3N7OS — CID 162722772

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)cc2s1
InChIInChI=1S/C19H12F3N7OS/c20-12-5-9(1-3-11(12)17-26-27-18(30-17)16(21)22)7-29-8-14(25-28-29)10-2-4-13-15(6-10)31-19(23)24-13/h1-6,8,16H,7H2,(H2,23,24)
InChIKeyVJCFNLLGFUWDQX-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.31
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722772) has the molecular formula C19H12F3N7OS and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722772
Molecular FormulaC19H12F3N7OS
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)cc2s1
InChIInChI=1S/C19H12F3N7OS/c20-12-5-9(1-3-11(12)17-26-27-18(30-17)16(21)22)7-29-8-14(25-28-29)10-2-4-13-15(6-10)31-19(23)24-13/h1-6,8,16H,7H2,(H2,23,24)
InChIKeyVJCFNLLGFUWDQX-UHFFFAOYSA-N
XLogP4.31
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.31
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]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722772) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]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]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)cc2s1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is VJCFNLLGFUWDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7OS/c20-12-5-9(1-3-11(12)17-26-27-18(30-17)16(21)22)7-29-8-14(25-28-29)10-2-4-13-15(6-10)31-19(23)24-13/h1-6,8,16H,7H2,(H2,23,24).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 443.41 g/mol, XLogP of 4.31, 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]-3-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).