2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium

C135H184N26O22PS10+ — CID 162068271

About 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium

2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium (PubChem CID 162068271) has the molecular formula C135H184N26O22PS10+ and a molecular weight of 2874.76 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium.

Molecular Properties

• Compound Name: 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium
• PubChem CID: 162068271
• Molecular Formula: C135H184N26O22PS10+
• Molecular Weight: 2874.76 g/mol
• Exact Mass: 2872.10
• IUPAC Name: 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium
• SMILES: Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCC[N+](C)(C)C)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCOP(=O)(O)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C30H43N6O3S2.C28H39N5O4S2.C27H37N5O4S2.C25H32N5O7PS2.C25H33N5O4S2/c1-23-21-31-29(32-22-23)34-14-12-26(13-15-34)39-30-33-27-9-8-25(20-28(27)40-30)24-10-16-35(17-11-24)41(37,38)19-7-5-6-18-36(2,3)4;1-20-18-29-26(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;1-19-17-28-25(29-18-19)31-11-8-22(9-12-31)36-26-30-23-5-4-21(16-24(23)37-26)20-6-13-32(14-7-20)38(34,35)15-10-27(2,3)33;1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)37-25-28-22-4-3-20(15-23(22)39-25)19-5-11-30(12-6-19)40(34,35)14-2-13-36-38(31,32)33;1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)34-25-28-22-4-3-20(15-23(22)35-25)19-5-11-30(12-6-19)36(32,33)14-2-13-31/h8-10,20-22,26H,5-7,11-19H2,1-4H3;5-6,17-19,21,23,34H,4,7-16H2,1-3H3;4-5,16-18,20,22,33H,6-15H2,1-3H3;3-5,15-17,21H,2,6-14H2,1H3,(H2,31,32,33);3-4,15-17,19,21,31H,2,5-14H2,1H3/q+1
• InChIKey: ZASVDVUGUVHYMD-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 570.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 46
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2874.76
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium?

The IUPAC name of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium (CID 162068271) is 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium.

What is the SMILES notation for 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium?

The canonical SMILES for 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium is Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCC[N+](C)(C)C)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCOP(=O)(O)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium?

The InChIKey is ZASVDVUGUVHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N6O3S2.C28H39N5O4S2.C27H37N5O4S2.C25H32N5O7PS2.C25H33N5O4S2/c1-23-21-31-29(32-22-23)34-14-12-26(13-15-34)39-30-33-27-9-8-25(20-28(27)40-30)24-10-16-35(17-11-24)41(37,38)19-7-5-6-18-36(2,3)4;1-20-18-29-26(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;1-19-17-28-25(29-18-19)31-11-8-22(9-12-31)36-26-30-23-5-4-21(16-24(23)37-26)20-6-13-32(14-7-20)38(34,35)15-10-27(2,3)33;1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)37-25-28-22-4-3-20(15-23(22)39-25)19-5-11-30(12-6-19)40(34,35)14-2-13-36-38(31,32)33;1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)34-25-28-22-4-3-20(15-23(22)35-25)19-5-11-30(12-6-19)36(32,33)14-2-13-31/h8-10,20-22,26H,5-7,11-19H2,1-4H3;5-6,17-19,21,23,34H,4,7-16H2,1-3H3;4-5,16-18,20,22,33H,6-15H2,1-3H3;3-5,15-17,21H,2,6-14H2,1H3,(H2,31,32,33);3-4,15-17,19,21,31H,2,5-14H2,1H3/q+1;;;;.

What are the key properties of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium?

2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium has a molecular weight of 2874.76 g/mol, XLogP of 20.05, 46 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol;2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol;3-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propyl dihydrogen phosphate;3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol;trimethyl-[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]pentyl]azanium is sourced from PubChem (CID 162068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).