4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid

C132H167N25O25S10 — CID 160576884

About 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid

4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid (PubChem CID 160576884) has the molecular formula C132H167N25O25S10 and a molecular weight of 2824.61 g/mol. Its IUPAC name is 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid
• PubChem CID: 160576884
• Molecular Formula: C132H167N25O25S10
• Molecular Weight: 2824.61 g/mol
• Exact Mass: 2821.98
• IUPAC Name: 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid
• SMILES: COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)nc1.COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C28H37N5O5S2.C27H35N5O5S2.C26H31N5O5S2.C26H33N5O5S2.C25H31N5O5S2/c1-28(2,34)11-4-16-40(35,36)33-14-7-20(8-15-33)21-5-6-24-25(17-21)39-27(31-24)38-22-9-12-32(13-10-22)26-29-18-23(37-3)19-30-26;1-27(2,33)10-15-39(34,35)32-13-6-19(7-14-32)20-4-5-23-24(16-20)38-26(30-23)37-21-8-11-31(12-9-21)25-28-17-22(36-3)18-29-25;1-18-16-27-25(28-17-18)30-10-8-21(9-11-30)36-26-29-22-5-4-20(15-23(22)37-26)19-6-12-31(13-7-19)38(34,35)14-2-3-24(32)33;1-35-22-17-27-25(28-18-22)30-10-8-21(9-11-30)36-26-29-23-5-4-20(16-24(23)37-26)19-6-12-31(13-7-19)38(33,34)15-3-2-14-32;1-34-21-16-26-24(27-17-21)29-9-7-20(8-10-29)35-25-28-22-4-3-19(15-23(22)36-25)18-5-11-30(12-6-18)37(32,33)14-2-13-31/h5-7,17-19,22,34H,4,8-16H2,1-3H3;4-6,16-18,21,33H,7-15H2,1-3H3;4-6,15-17,21H,2-3,7-14H2,1H3,(H,32,33);4-6,16-18,21,32H,2-3,7-15H2,1H3;3-5,15-17,20,31H,2,6-14H2,1H3
• InChIKey: RBGOZDAHGXVRSB-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 597.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 47
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2824.61
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid?

The IUPAC name of 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid (CID 160576884) is 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid.

What is the SMILES notation for 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid?

The canonical SMILES for 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid is COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)nc1.COc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid?

The InChIKey is RBGOZDAHGXVRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S2.C27H35N5O5S2.C26H31N5O5S2.C26H33N5O5S2.C25H31N5O5S2/c1-28(2,34)11-4-16-40(35,36)33-14-7-20(8-15-33)21-5-6-24-25(17-21)39-27(31-24)38-22-9-12-32(13-10-22)26-29-18-23(37-3)19-30-26;1-27(2,33)10-15-39(34,35)32-13-6-19(7-14-32)20-4-5-23-24(16-20)38-26(30-23)37-21-8-11-31(12-9-21)25-28-17-22(36-3)18-29-25;1-18-16-27-25(28-17-18)30-10-8-21(9-11-30)36-26-29-22-5-4-20(15-23(22)37-26)19-6-12-31(13-7-19)38(34,35)14-2-3-24(32)33;1-35-22-17-27-25(28-18-22)30-10-8-21(9-11-30)36-26-29-23-5-4-20(16-24(23)37-26)19-6-12-31(13-7-19)38(33,34)15-3-2-14-32;1-34-21-16-26-24(27-17-21)29-9-7-20(8-10-29)35-25-28-22-4-3-19(15-23(22)36-25)18-5-11-30(12-6-18)37(32,33)14-2-13-31/h5-7,17-19,22,34H,4,8-16H2,1-3H3;4-6,16-18,21,33H,7-15H2,1-3H3;4-6,15-17,21H,2-3,7-14H2,1H3,(H,32,33);4-6,16-18,21,32H,2-3,7-15H2,1H3;3-5,15-17,20,31H,2,6-14H2,1H3.

What are the key properties of 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid?

4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid has a molecular weight of 2824.61 g/mol, XLogP of 17.84, 47 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol;4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol;5-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol;3-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-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]butanoic acid is sourced from PubChem (CID 160576884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).