4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone

C110H98F5N25O14S9 — CID 160545762

About 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone

4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 160545762) has the molecular formula C110H98F5N25O14S9 and a molecular weight of 2377.75 g/mol. Its IUPAC name is 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 160545762
• Molecular Formula: C110H98F5N25O14S9
• Molecular Weight: 2377.75 g/mol
• Exact Mass: 2375.51
• IUPAC Name: 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone
• SMILES: CC(=O)c1ccc(OC(F)(F)F)c(Nc2nc3c(ccc4cnccc43)s2)c1.CCCn1ncc2c3nc(Nc4cc(S(C)(=O)=O)ccc4OC)sc3ccc21.COc1ccc(C#N)cc1Nc1nc2c(ccc3c2cnn3C)s1.COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3[nH]ncc32)s1.COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3CCC(C)C)s1.Cn1ncc2c3nc(Nc4cc(C(N)=O)ccc4OC(C)(F)F)sc3ccc21
• InChI: InChI=1S/C21H24N4O3S2.C19H12F3N3O2S.C19H20N4O3S2.C18H15F2N5O2S.C17H13N5OS.C16H14N4O3S2/c1-13(2)9-10-25-17-6-8-19-20(15(17)12-22-25)24-21(29-19)23-16-11-14(30(4,26)27)5-7-18(16)28-3;1-10(26)11-2-4-15(27-19(20,21)22)14(8-11)24-18-25-17-13-6-7-23-9-12(13)3-5-16(17)28-18;1-4-9-23-15-6-8-17-18(13(15)11-20-23)22-19(27-17)21-14-10-12(28(3,24)25)5-7-16(14)26-2;1-18(19,20)27-13-5-3-9(16(21)26)7-11(13)23-17-24-15-10-8-22-25(2)12(10)4-6-14(15)28-17;1-22-13-4-6-15-16(11(13)9-19-22)21-17(24-15)20-12-7-10(8-18)3-5-14(12)23-2;1-23-13-5-3-9(25(2,21)22)7-12(13)18-16-19-15-10-8-17-20-11(10)4-6-14(15)24-16/h5-8,11-13H,9-10H2,1-4H3,(H,23,24);2-9H,1H3,(H,24,25);5-8,10-11H,4,9H2,1-3H3,(H,21,22);3-8H,1-2H3,(H2,21,26)(H,23,24);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,17,20)(H,18,19)
• InChIKey: QXKFZSYJLQWDGC-UHFFFAOYSA-N
• XLogP: 25.90
• TPSA: 504.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.75
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone?

The IUPAC name of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone (CID 160545762) is 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone.

What is the SMILES notation for 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone?

The canonical SMILES for 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1ccc(OC(F)(F)F)c(Nc2nc3c(ccc4cnccc43)s2)c1.CCCn1ncc2c3nc(Nc4cc(S(C)(=O)=O)ccc4OC)sc3ccc21.COc1ccc(C#N)cc1Nc1nc2c(ccc3c2cnn3C)s1.COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3[nH]ncc32)s1.COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3CCC(C)C)s1.Cn1ncc2c3nc(Nc4cc(C(N)=O)ccc4OC(C)(F)F)sc3ccc21.

What is the InChIKey of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone?

The InChIKey is QXKFZSYJLQWDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2.C19H12F3N3O2S.C19H20N4O3S2.C18H15F2N5O2S.C17H13N5OS.C16H14N4O3S2/c1-13(2)9-10-25-17-6-8-19-20(15(17)12-22-25)24-21(29-19)23-16-11-14(30(4,26)27)5-7-18(16)28-3;1-10(26)11-2-4-15(27-19(20,21)22)14(8-11)24-18-25-17-13-6-7-23-9-12(13)3-5-16(17)28-18;1-4-9-23-15-6-8-17-18(13(15)11-20-23)22-19(27-17)21-14-10-12(28(3,24)25)5-7-16(14)26-2;1-18(19,20)27-13-5-3-9(16(21)26)7-11(13)23-17-24-15-10-8-22-25(2)12(10)4-6-14(15)28-17;1-22-13-4-6-15-16(11(13)9-19-22)21-17(24-15)20-12-7-10(8-18)3-5-14(12)23-2;1-23-13-5-3-9(25(2,21)22)7-12(13)18-16-19-15-10-8-17-20-11(10)4-6-14(15)24-16/h5-8,11-13H,9-10H2,1-4H3,(H,23,24);2-9H,1H3,(H,24,25);5-8,10-11H,4,9H2,1-3H3,(H,21,22);3-8H,1-2H3,(H2,21,26)(H,23,24);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,17,20)(H,18,19).

What are the key properties of 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone?

4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 2377.75 g/mol, XLogP of 25.90, 29 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-difluoroethoxy)-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide;4-methoxy-3-[(6-methylpyrazolo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;N-(2-methoxy-5-methylsulfonylphenyl)-6-(3-methylbutyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6-propylpyrazolo[4,5-e][1,3]benzothiazol-2-amine;N-(2-methoxy-5-methylsulfonylphenyl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine;1-[3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 160545762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).