2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone

C135H176N20O25S11 — CID 158687297

About 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone

2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone (PubChem CID 158687297) has the molecular formula C135H176N20O25S11 and a molecular weight of 2831.74 g/mol. Its IUPAC name is 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone
• PubChem CID: 158687297
• Molecular Formula: C135H176N20O25S11
• Molecular Weight: 2831.74 g/mol
• Exact Mass: 2829.00
• IUPAC Name: 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone
• SMILES: CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCCOC)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)c5ccccc5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(S(=O)(=O)C5CC5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C)cn5)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OC(=O)CNC(=O)OC(C)(C)C)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C36H50N6O7S2.C27H31N3O4S2.C25H31N5O3S2.C24H33N3O6S2.C23H31N3O5S3/c1-7-8-25-22-37-32(38-23-25)41-16-13-28(14-17-41)47-34-40-29-10-9-27(21-30(29)50-34)26-11-18-42(19-12-26)51(45,46)20-15-36(5,6)48-31(43)24-39-33(44)49-35(2,3)4;1-2-18-36(32,33)30-16-10-20(11-17-30)22-8-9-24-25(19-22)35-27(28-24)34-23-12-14-29(15-13-23)26(31)21-6-4-3-5-7-21;1-3-14-35(31,32)30-12-6-19(7-13-30)20-4-5-22-23(15-20)34-25(28-22)33-21-8-10-29(11-9-21)24-26-16-18(2)17-27-24;1-3-16-35(29,30)27-12-6-18(7-13-27)19-4-5-21-22(17-19)34-23(25-21)33-20-8-10-26(11-9-20)24(28)32-15-14-31-2;1-2-15-33(27,28)25-11-7-17(8-12-25)18-3-6-21-22(16-18)32-23(24-21)31-19-9-13-26(14-10-19)34(29,30)20-4-5-20/h9-11,21-23,28H,7-8,12-20,24H2,1-6H3,(H,39,44);3-10,19,23H,2,11-18H2,1H3;4-6,15-17,21H,3,7-14H2,1-2H3;4-6,17,20H,3,7-16H2,1-2H3;3,6-7,16,19-20H,2,4-5,8-15H2,1H3
• InChIKey: IFXACNRQTGYYSJ-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 516.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2831.74
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone?

The IUPAC name of 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone (CID 158687297) is 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone.

What is the SMILES notation for 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone?

The canonical SMILES for 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone is CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCCOC)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)c5ccccc5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(S(=O)(=O)C5CC5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C)cn5)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OC(=O)CNC(=O)OC(C)(C)C)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone?

The InChIKey is IFXACNRQTGYYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O7S2.C27H31N3O4S2.C25H31N5O3S2.C24H33N3O6S2.C23H31N3O5S3/c1-7-8-25-22-37-32(38-23-25)41-16-13-28(14-17-41)47-34-40-29-10-9-27(21-30(29)50-34)26-11-18-42(19-12-26)51(45,46)20-15-36(5,6)48-31(43)24-39-33(44)49-35(2,3)4;1-2-18-36(32,33)30-16-10-20(11-17-30)22-8-9-24-25(19-22)35-27(28-24)34-23-12-14-29(15-13-23)26(31)21-6-4-3-5-7-21;1-3-14-35(31,32)30-12-6-19(7-13-30)20-4-5-22-23(15-20)34-25(28-22)33-21-8-10-29(11-9-21)24-26-16-18(2)17-27-24;1-3-16-35(29,30)27-12-6-18(7-13-27)19-4-5-21-22(17-19)34-23(25-21)33-20-8-10-26(11-9-20)24(28)32-15-14-31-2;1-2-15-33(27,28)25-11-7-17(8-12-25)18-3-6-21-22(16-18)32-23(24-21)31-19-9-13-26(14-10-19)34(29,30)20-4-5-20/h9-11,21-23,28H,7-8,12-20,24H2,1-6H3,(H,39,44);3-10,19,23H,2,11-18H2,1H3;4-6,15-17,21H,3,7-14H2,1-2H3;4-6,17,20H,3,7-16H2,1-2H3;3,6-7,16,19-20H,2,4-5,8-15H2,1H3.

What are the key properties of 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone?

2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone has a molecular weight of 2831.74 g/mol, XLogP of 22.03, 44 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;2-methoxyethyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole;phenyl-[4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 158687297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).