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

C19H13F2N7OS — CID 162722876

IUPAC5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)cn3)ccc2s1
InChIInChI=1S/C19H13F2N7OS/c20-16(21)18-27-26-17(29-18)11-1-3-12(23-6-11)7-28-8-14(24-9-28)10-2-4-15-13(5-10)25-19(22)30-15/h1-6,8-9,16H,7H2,(H2,22,25)
InChIKeyKVBUHEWKZBRRLL-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.17
Rot. Bonds5

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

5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722876) has the molecular formula C19H13F2N7OS and a molecular weight of 425.42 g/mol. Its IUPAC name is 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722876
Molecular FormulaC19H13F2N7OS
Molecular Weight425.42 g/mol
Exact Mass425.09
IUPAC Name5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)cn3)ccc2s1
InChIInChI=1S/C19H13F2N7OS/c20-16(21)18-27-26-17(29-18)11-1-3-12(23-6-11)7-28-8-14(24-9-28)10-2-4-15-13(5-10)25-19(22)30-15/h1-6,8-9,16H,7H2,(H2,22,25)
InChIKeyKVBUHEWKZBRRLL-UHFFFAOYSA-N
XLogP4.17
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722876) is 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)cn3)ccc2s1.
What is the InChIKey of 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is KVBUHEWKZBRRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7OS/c20-16(21)18-27-26-17(29-18)11-1-3-12(23-6-11)7-28-8-14(24-9-28)10-2-4-15-13(5-10)25-19(22)30-15/h1-6,8-9,16H,7H2,(H2,22,25).
What are the key properties of 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine?
5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 425.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).