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

C19H13F2N7OS — CID 162722649

IUPAC6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cnn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)c3)cc2s1
InChIInChI=1S/C19H13F2N7OS/c20-16(21)18-27-26-17(29-18)11-1-3-13(23-6-11)9-28-8-12(7-24-28)10-2-4-14-15(5-10)30-19(22)25-14/h1-8,16H,9H2,(H2,22,25)
InChIKeyIGEXIBRWIWUMBG-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.17
Rot. Bonds5

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

6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722649) has the molecular formula C19H13F2N7OS and a molecular weight of 425.42 g/mol. Its IUPAC name is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722649
Molecular FormulaC19H13F2N7OS
Molecular Weight425.42 g/mol
Exact Mass425.09
IUPAC Name6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cnn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)c3)cc2s1
InChIInChI=1S/C19H13F2N7OS/c20-16(21)18-27-26-17(29-18)11-1-3-13(23-6-11)9-28-8-12(7-24-28)10-2-4-14-15(5-10)30-19(22)25-14/h1-8,16H,9H2,(H2,22,25)
InChIKeyIGEXIBRWIWUMBG-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 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722649) is 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3cnn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)c3)cc2s1.
What is the InChIKey of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is IGEXIBRWIWUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7OS/c20-16(21)18-27-26-17(29-18)11-1-3-13(23-6-11)9-28-8-12(7-24-28)10-2-4-14-15(5-10)30-19(22)25-14/h1-8,16H,9H2,(H2,22,25).
What are the key properties of 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-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 6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]pyrazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).