methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol

C128H171N25O22S10 — CID 159095907

About methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol

methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol (PubChem CID 159095907) has the molecular formula C128H171N25O22S10 and a molecular weight of 2732.60 g/mol. Its IUPAC name is methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol.

Molecular Properties

• Compound Name: methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol
• PubChem CID: 159095907
• Molecular Formula: C128H171N25O22S10
• Molecular Weight: 2732.60 g/mol
• Exact Mass: 2730.02
• IUPAC Name: methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol
• SMILES: COC(=O)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCC(C)(C)O)CC4)cc3s2)CC1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C28H37N5O4S2.C26H36N6O4S2.C26H33N5O4S2.C24H32N6O4S2.C24H33N3O6S2/c1-20-18-29-26(30-19-20)32-12-9-23(10-13-32)37-27-31-24-6-5-22(17-25(24)38-27)21-7-14-33(15-8-21)39(35,36)16-4-11-28(2,3)34;1-19-17-27-24(28-18-19)31-9-6-21(7-10-31)36-25-29-22-5-4-20(16-23(22)37-25)30-11-13-32(14-12-30)38(34,35)15-8-26(2,3)33;1-19-17-27-25(28-18-19)30-10-8-22(9-11-30)35-26-29-23-5-4-21(16-24(23)36-26)20-6-12-31(13-7-20)37(33,34)15-3-2-14-32;1-18-16-25-23(26-17-18)29-7-5-20(6-8-29)34-24-27-21-4-3-19(15-22(21)35-24)28-9-11-30(12-10-28)36(32,33)14-2-13-31;1-24(2,29)10-15-35(30,31)27-13-6-17(7-14-27)18-4-5-20-21(16-18)34-22(25-20)33-19-8-11-26(12-9-19)23(28)32-3/h5-7,17-19,23,34H,4,8-16H2,1-3H3;4-5,16-18,21,33H,6-15H2,1-3H3;4-6,16-18,22,32H,2-3,7-15H2,1H3;3-4,15-17,20,31H,2,5-14H2,1H3;4-6,16,19,29H,7-15H2,1-3H3
• InChIKey: KCQXCMPIJTUOKZ-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 550.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 41
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2732.60
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol?

The IUPAC name of methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol (CID 159095907) is methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol.

What is the SMILES notation for methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol?

The canonical SMILES for methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol is COC(=O)N1CCC(Oc2nc3ccc(C4=CCN(S(=O)(=O)CCC(C)(C)O)CC4)cc3s2)CC1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.

What is the InChIKey of methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol?

The InChIKey is KCQXCMPIJTUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S2.C26H36N6O4S2.C26H33N5O4S2.C24H32N6O4S2.C24H33N3O6S2/c1-20-18-29-26(30-19-20)32-12-9-23(10-13-32)37-27-31-24-6-5-22(17-25(24)38-27)21-7-14-33(15-8-21)39(35,36)16-4-11-28(2,3)34;1-19-17-27-24(28-18-19)31-9-6-21(7-10-31)36-25-29-22-5-4-20(16-23(22)37-25)30-11-13-32(14-12-30)38(34,35)15-8-26(2,3)33;1-19-17-27-25(28-18-19)30-10-8-22(9-11-30)35-26-29-23-5-4-21(16-24(23)36-26)20-6-12-31(13-7-20)37(33,34)15-3-2-14-32;1-18-16-25-23(26-17-18)29-7-5-20(6-8-29)34-24-27-21-4-3-19(15-22(21)35-24)28-9-11-30(12-10-28)36(32,33)14-2-13-31;1-24(2,29)10-15-35(30,31)27-13-6-17(7-14-27)18-4-5-20-21(16-18)34-22(25-20)33-19-8-11-26(12-9-19)23(28)32-3/h5-7,17-19,23,34H,4,8-16H2,1-3H3;4-5,16-18,21,33H,6-15H2,1-3H3;4-6,16-18,22,32H,2-3,7-15H2,1H3;3-4,15-17,20,31H,2,5-14H2,1H3;4-6,16,19,29H,7-15H2,1-3H3.

What are the key properties of methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol?

methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol has a molecular weight of 2732.60 g/mol, XLogP of 16.86, 41 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate;2-methyl-5-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol;2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylbutan-2-ol;4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpropan-1-ol is sourced from PubChem (CID 159095907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).