2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole

C193H200FN25O29S19 — CID 158605884

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESC=C(OCC)c1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.C=S(=O)(CCC)N1CCC(Oc2nc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3s2)CC1.C=S(C)(=O)N1CCC(Oc2nc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3s2)CC1.CS(=O)(=O)c1ccc(-c2ccc3nc(OC4CCN(C(=O)Oc5ccc(F)cc5)CC4)sc3c2)cc1.Cc1cc(C)nc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)n1.Cc1ccc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.Cc1nnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)s1
InChIInChI=1S/C27H28N4O4S2.C26H23FN2O5S2.C25H26N4O3S2.C25H25N3O3S2.C24H24N4O3S2.C23H28N2O4S3.C22H22N4O3S3.C21H24N2O4S3/c1-4-34-18(2)21-16-28-26(29-17-21)31-13-11-22(12-14-31)35-27-30-24-10-7-20(15-25(24)36-27)19-5-8-23(9-6-19)37(3,32)33;1-36(31,32)22-9-2-17(3-10-22)18-4-11-23-24(16-18)35-25(28-23)33-21-12-14-29(15-13-21)26(30)34-20-7-5-19(27)6-8-20;1-16-14-17(2)27-24(26-16)29-12-10-20(11-13-29)32-25-28-22-9-6-19(15-23(22)33-25)18-4-7-21(8-5-18)34(3,30)31;1-17-3-10-24(26-16-17)28-13-11-20(12-14-28)31-25-27-22-9-6-19(15-23(22)32-25)18-4-7-21(8-5-18)33(2,29)30;1-16-14-25-23(26-15-16)28-11-9-19(10-12-28)31-24-27-21-8-5-18(13-22(21)32-24)17-3-6-20(7-4-17)33(2,29)30;1-4-15-31(2,26)25-13-11-19(12-14-25)29-23-24-21-10-7-18(16-22(21)30-23)17-5-8-20(9-6-17)32(3,27)28;1-14-24-25-21(30-14)26-11-9-17(10-12-26)29-22-23-19-8-5-16(13-20(19)31-22)15-3-6-18(7-4-15)32(2,27)28;1-29(2,24)23-12-10-17(11-13-23)27-21-22-19-9-6-16(14-20(19)28-21)15-4-7-18(8-5-15)30(3,25)26/h5-10,15-17,22H,2,4,11-14H2,1,3H3;2-11,16,21H,12-15H2,1H3;4-9,14-15,20H,10-13H2,1-3H3;3-10,15-16,20H,11-14H2,1-2H3;3-8,13-15,19H,9-12H2,1-2H3;5-10,16,19H,2,4,11-15H2,1,3H3;3-8,13,17H,9-12H2,1-2H3;4-9,14,17H,1,10-13H2,2-3H3
InChIKeyHWFINYKPZRLJGI-UHFFFAOYSA-N
MW3962.14 g/mol
LogP37.51
Rot. Bonds45

About 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole

2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 158605884) has the molecular formula C193H200FN25O29S19 and a molecular weight of 3962.14 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID158605884
Molecular FormulaC193H200FN25O29S19
Molecular Weight3962.14 g/mol
Exact Mass3957.96
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESC=C(OCC)c1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.C=S(=O)(CCC)N1CCC(Oc2nc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3s2)CC1.C=S(C)(=O)N1CCC(Oc2nc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3s2)CC1.CS(=O)(=O)c1ccc(-c2ccc3nc(OC4CCN(C(=O)Oc5ccc(F)cc5)CC4)sc3c2)cc1.Cc1cc(C)nc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)n1.Cc1ccc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.Cc1nnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)s1
InChIInChI=1S/C27H28N4O4S2.C26H23FN2O5S2.C25H26N4O3S2.C25H25N3O3S2.C24H24N4O3S2.C23H28N2O4S3.C22H22N4O3S3.C21H24N2O4S3/c1-4-34-18(2)21-16-28-26(29-17-21)31-13-11-22(12-14-31)35-27-30-24-10-7-20(15-25(24)36-27)19-5-8-23(9-6-19)37(3,32)33;1-36(31,32)22-9-2-17(3-10-22)18-4-11-23-24(16-18)35-25(28-23)33-21-12-14-29(15-13-21)26(30)34-20-7-5-19(27)6-8-20;1-16-14-17(2)27-24(26-16)29-12-10-20(11-13-29)32-25-28-22-9-6-19(15-23(22)33-25)18-4-7-21(8-5-18)34(3,30)31;1-17-3-10-24(26-16-17)28-13-11-20(12-14-28)31-25-27-22-9-6-19(15-23(22)32-25)18-4-7-21(8-5-18)33(2,29)30;1-16-14-25-23(26-15-16)28-11-9-19(10-12-28)31-24-27-21-8-5-18(13-22(21)32-24)17-3-6-20(7-4-17)33(2,29)30;1-4-15-31(2,26)25-13-11-19(12-14-25)29-23-24-21-10-7-18(16-22(21)30-23)17-5-8-20(9-6-17)32(3,27)28;1-14-24-25-21(30-14)26-11-9-17(10-12-26)29-22-23-19-8-5-16(13-20(19)31-22)15-3-6-18(7-4-15)32(2,27)28;1-29(2,24)23-12-10-17(11-13-23)27-21-22-19-9-6-16(14-20(19)28-21)15-4-7-18(8-5-15)30(3,25)26/h5-10,15-17,22H,2,4,11-14H2,1,3H3;2-11,16,21H,12-15H2,1H3;4-9,14-15,20H,10-13H2,1-3H3;3-10,15-16,20H,11-14H2,1-2H3;3-8,13-15,19H,9-12H2,1-2H3;5-10,16,19H,2,4,11-15H2,1,3H3;3-8,13,17H,9-12H2,1-2H3;4-9,14,17H,1,10-13H2,2-3H3
InChIKeyHWFINYKPZRLJGI-UHFFFAOYSA-N
XLogP37.51
TPSA661.68 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds45
Heavy Atoms267
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003962.14
LogP ≤ 537.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 158605884) is 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is C=C(OCC)c1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.C=S(=O)(CCC)N1CCC(Oc2nc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3s2)CC1.C=S(C)(=O)N1CCC(Oc2nc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3s2)CC1.CS(=O)(=O)c1ccc(-c2ccc3nc(OC4CCN(C(=O)Oc5ccc(F)cc5)CC4)sc3c2)cc1.Cc1cc(C)nc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)n1.Cc1ccc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.Cc1nnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)s1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is HWFINYKPZRLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2.C26H23FN2O5S2.C25H26N4O3S2.C25H25N3O3S2.C24H24N4O3S2.C23H28N2O4S3.C22H22N4O3S3.C21H24N2O4S3/c1-4-34-18(2)21-16-28-26(29-17-21)31-13-11-22(12-14-31)35-27-30-24-10-7-20(15-25(24)36-27)19-5-8-23(9-6-19)37(3,32)33;1-36(31,32)22-9-2-17(3-10-22)18-4-11-23-24(16-18)35-25(28-23)33-21-12-14-29(15-13-21)26(30)34-20-7-5-19(27)6-8-20;1-16-14-17(2)27-24(26-16)29-12-10-20(11-13-29)32-25-28-22-9-6-19(15-23(22)33-25)18-4-7-21(8-5-18)34(3,30)31;1-17-3-10-24(26-16-17)28-13-11-20(12-14-28)31-25-27-22-9-6-19(15-23(22)32-25)18-4-7-21(8-5-18)33(2,29)30;1-16-14-25-23(26-15-16)28-11-9-19(10-12-28)31-24-27-21-8-5-18(13-22(21)32-24)17-3-6-20(7-4-17)33(2,29)30;1-4-15-31(2,26)25-13-11-19(12-14-25)29-23-24-21-10-7-18(16-22(21)30-23)17-5-8-20(9-6-17)32(3,27)28;1-14-24-25-21(30-14)26-11-9-17(10-12-26)29-22-23-19-8-5-16(13-20(19)31-22)15-3-6-18(7-4-15)32(2,27)28;1-29(2,24)23-12-10-17(11-13-23)27-21-22-19-9-6-16(14-20(19)28-21)15-4-7-18(8-5-15)30(3,25)26/h5-10,15-17,22H,2,4,11-14H2,1,3H3;2-11,16,21H,12-15H2,1H3;4-9,14-15,20H,10-13H2,1-3H3;3-10,15-16,20H,11-14H2,1-2H3;3-8,13-15,19H,9-12H2,1-2H3;5-10,16,19H,2,4,11-15H2,1,3H3;3-8,13,17H,9-12H2,1-2H3;4-9,14,17H,1,10-13H2,2-3H3.
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 3962.14 g/mol, XLogP of 37.51, 45 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-[5-(1-ethoxyethenyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;(4-fluorophenyl) 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-propyl-λ6-sulfane;methyl-methylidene-[4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-oxo-λ6-sulfane;2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole;6-(4-methylsulfonylphenyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 158605884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).