N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H15FN6OS2 — CID 87432117

IUPACN-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)C1CC1
InChIInChI=1S/C22H15FN6OS2/c23-14-5-3-12(4-6-14)16-9-10-19-26-27-22(29(19)28-16)31-15-7-8-17-18(11-15)32-21(24-17)25-20(30)13-1-2-13/h3-11,13H,1-2H2,(H,24,25,30)
InChIKeyTXOAIEIEDUCXGF-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.04
Rot. Bonds5

About N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 87432117) has the molecular formula C22H15FN6OS2 and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID87432117
Molecular FormulaC22H15FN6OS2
Molecular Weight462.54 g/mol
Exact Mass462.07
IUPAC NameN-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)C1CC1
InChIInChI=1S/C22H15FN6OS2/c23-14-5-3-12(4-6-14)16-9-10-19-26-27-22(29(19)28-16)31-15-7-8-17-18(11-15)32-21(24-17)25-20(30)13-1-2-13/h3-11,13H,1-2H2,(H,24,25,30)
InChIKeyTXOAIEIEDUCXGF-UHFFFAOYSA-N
XLogP5.04
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 87432117) is N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)C1CC1.
What is the InChIKey of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is TXOAIEIEDUCXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6OS2/c23-14-5-3-12(4-6-14)16-9-10-19-26-27-22(29(19)28-16)31-15-7-8-17-18(11-15)32-21(24-17)25-20(30)13-1-2-13/h3-11,13H,1-2H2,(H,24,25,30).
What are the key properties of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 462.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 87432117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).