N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline

C68H59N17O2S — CID 143611179

IUPACN-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
SMILESCC.CC.COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1.Cc1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)on1.c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1
InChIInChI=1S/C22H16N8OS.C22H16N4.C20H15N5O.2C2H6/c1-31-14-9-18-22(25-10-14)17(6-7-23-18)24-11-21-28-27-20-5-4-15(29-30(20)21)13-2-3-16-19(8-13)32-12-26-16;1-2-5-17(6-3-1)19-9-11-21-24-25-22(26(21)15-19)14-16-8-10-20-18(13-16)7-4-12-23-20;1-13-9-18(26-24-13)16-5-7-19-22-23-20(25(19)12-16)11-14-4-6-17-15(10-14)3-2-8-21-17;2*1-2/h2-10,12H,11H2,1H3,(H,23,24);1-13,15H,14H2;2-10,12H,11H2,1H3;2*1-2H3
InChIKeyROYICZKRRZYVMD-UHFFFAOYSA-N
MW1178.40 g/mol
LogP14.38
Rot. Bonds11

About N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline

N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline (PubChem CID 143611179) has the molecular formula C68H59N17O2S and a molecular weight of 1178.40 g/mol. Its IUPAC name is N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline.

Molecular Properties

Compound NameN-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
PubChem CID143611179
Molecular FormulaC68H59N17O2S
Molecular Weight1178.40 g/mol
Exact Mass1177.48
IUPAC NameN-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
SMILESCC.CC.COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1.Cc1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)on1.c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1
InChIInChI=1S/C22H16N8OS.C22H16N4.C20H15N5O.2C2H6/c1-31-14-9-18-22(25-10-14)17(6-7-23-18)24-11-21-28-27-20-5-4-15(29-30(20)21)13-2-3-16-19(8-13)32-12-26-16;1-2-5-17(6-3-1)19-9-11-21-24-25-22(26(21)15-19)14-16-8-10-20-18(13-16)7-4-12-23-20;1-13-9-18(26-24-13)16-5-7-19-22-23-20(25(19)12-16)11-14-4-6-17-15(10-14)3-2-8-21-17;2*1-2/h2-10,12H,11H2,1H3,(H,23,24);1-13,15H,14H2;2-10,12H,11H2,1H3;2*1-2H3
InChIKeyROYICZKRRZYVMD-UHFFFAOYSA-N
XLogP14.38
TPSA215.20 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms88
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.40
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
The IUPAC name of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline (CID 143611179) is N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline.
What is the SMILES notation for N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
The canonical SMILES for N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline is CC.CC.COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1.Cc1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)on1.c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1.
What is the InChIKey of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
The InChIKey is ROYICZKRRZYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8OS.C22H16N4.C20H15N5O.2C2H6/c1-31-14-9-18-22(25-10-14)17(6-7-23-18)24-11-21-28-27-20-5-4-15(29-30(20)21)13-2-3-16-19(8-13)32-12-26-16;1-2-5-17(6-3-1)19-9-11-21-24-25-22(26(21)15-19)14-16-8-10-20-18(13-16)7-4-12-23-20;1-13-9-18(26-24-13)16-5-7-19-22-23-20(25(19)12-16)11-14-4-6-17-15(10-14)3-2-8-21-17;2*1-2/h2-10,12H,11H2,1H3,(H,23,24);1-13,15H,14H2;2-10,12H,11H2,1H3;2*1-2H3.
What are the key properties of N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline?
N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline has a molecular weight of 1178.40 g/mol, XLogP of 14.38, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3-benzothiazol-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;ethane;3-methyl-5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazole;6-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline is sourced from PubChem (CID 143611179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).