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

C23H17FN6OS2 — CID 155552011

IUPAC2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CC1CC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C23H17FN6OS2/c24-15-5-3-14(4-6-15)17-9-10-20-27-28-23(30(20)29-17)32-16-7-8-18-19(12-16)33-22(25-18)26-21(31)11-13-1-2-13/h3-10,12-13H,1-2,11H2,(H,25,26,31)
InChIKeyPYWIIDVJVPEJLN-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.43
Rot. Bonds6

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

2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 155552011) has the molecular formula C23H17FN6OS2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID155552011
Molecular FormulaC23H17FN6OS2
Molecular Weight476.56 g/mol
Exact Mass476.09
IUPAC Name2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CC1CC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C23H17FN6OS2/c24-15-5-3-14(4-6-15)17-9-10-20-27-28-23(30(20)29-17)32-16-7-8-18-19(12-16)33-22(25-18)26-21(31)11-13-1-2-13/h3-10,12-13H,1-2,11H2,(H,25,26,31)
InChIKeyPYWIIDVJVPEJLN-UHFFFAOYSA-N
XLogP5.43
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide (CID 155552011) is 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide is O=C(CC1CC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1.
What is the InChIKey of 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PYWIIDVJVPEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6OS2/c24-15-5-3-14(4-6-15)17-9-10-20-27-28-23(30(20)29-17)32-16-7-8-18-19(12-16)33-22(25-18)26-21(31)11-13-1-2-13/h3-10,12-13H,1-2,11H2,(H,25,26,31).
What are the key properties of 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 476.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 155552011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).