(4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid

C147H203N22O28P3S10 — CID 161004219

About (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid

(4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid (PubChem CID 161004219) has the molecular formula C147H203N22O28P3S10 and a molecular weight of 3139.96 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid
• PubChem CID: 161004219
• Molecular Formula: C147H203N22O28P3S10
• Molecular Weight: 3139.96 g/mol
• Exact Mass: 3137.16
• IUPAC Name: (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid
• SMILES: CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)NC(C)C)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCCCP(=O)(O)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCCCP(=O)(OC)OC)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCOP(=O)(O)O)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C33H43N3O5S2.C32H46N5O6PS2.C30H42N5O6PS2.C28H38N5O7PS2.C24H34N4O4S2/c1-32(2,3)26-9-6-24(7-10-26)30(37)35-17-14-27(15-18-35)41-31-34-28-11-8-25(22-29(28)42-31)23-12-19-36(20-13-23)43(39,40)21-16-33(4,5)38;1-4-9-25-23-33-31(34-24-25)36-16-14-28(15-17-36)43-32-35-29-11-10-27(22-30(29)45-32)26-12-18-37(19-13-26)46(39,40)21-8-6-5-7-20-44(38,41-2)42-3;1-2-7-23-21-31-29(32-22-23)34-14-12-26(13-15-34)41-30-33-27-9-8-25(20-28(27)43-30)24-10-16-35(17-11-24)44(39,40)19-6-4-3-5-18-42(36,37)38;1-2-5-21-19-29-27(30-20-21)32-12-10-24(11-13-32)40-28-31-25-7-6-23(18-26(25)42-28)22-8-14-33(15-9-22)43(37,38)17-4-3-16-39-41(34,35)36;1-4-15-34(30,31)28-13-7-18(8-14-28)19-5-6-21-22(16-19)33-24(26-21)32-20-9-11-27(12-10-20)23(29)25-17(2)3/h6-12,22,27,38H,13-21H2,1-5H3;10-12,22-24,28H,4-9,13-21H2,1-3H3;8-10,20-22,26H,2-7,11-19H2,1H3,(H2,36,37,38);6-8,18-20,24H,2-5,9-17H2,1H3,(H2,34,35,36);5-7,16-17,20H,4,8-15H2,1-3H3,(H,25,29)
• InChIKey: TWHFORUTRZLOBH-UHFFFAOYSA-N
• XLogP: 26.13
• TPSA: 617.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 58
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3139.96
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid?

The IUPAC name of (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid (CID 161004219) is (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid.

What is the SMILES notation for (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid?

The canonical SMILES for (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid is CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)sc3c2)CC1.CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)NC(C)C)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCCCP(=O)(O)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCCCP(=O)(OC)OC)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCOP(=O)(O)O)CC5)cc4s3)CC2)nc1.

What is the InChIKey of (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid?

The InChIKey is TWHFORUTRZLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S2.C32H46N5O6PS2.C30H42N5O6PS2.C28H38N5O7PS2.C24H34N4O4S2/c1-32(2,3)26-9-6-24(7-10-26)30(37)35-17-14-27(15-18-35)41-31-34-28-11-8-25(22-29(28)42-31)23-12-19-36(20-13-23)43(39,40)21-16-33(4,5)38;1-4-9-25-23-33-31(34-24-25)36-16-14-28(15-17-36)43-32-35-29-11-10-27(22-30(29)45-32)26-12-18-37(19-13-26)46(39,40)21-8-6-5-7-20-44(38,41-2)42-3;1-2-7-23-21-31-29(32-22-23)34-14-12-26(13-15-34)41-30-33-27-9-8-25(20-28(27)43-30)24-10-16-35(17-11-24)44(39,40)19-6-4-3-5-18-42(36,37)38;1-2-5-21-19-29-27(30-20-21)32-12-10-24(11-13-32)40-28-31-25-7-6-23(18-26(25)42-28)22-8-14-33(15-9-22)43(37,38)17-4-3-16-39-41(34,35)36;1-4-15-34(30,31)28-13-7-18(8-14-28)19-5-6-21-22(16-19)33-24(26-21)32-20-9-11-27(12-10-20)23(29)25-17(2)3/h6-12,22,27,38H,13-21H2,1-5H3;10-12,22-24,28H,4-9,13-21H2,1-3H3;8-10,20-22,26H,2-7,11-19H2,1H3,(H2,36,37,38);6-8,18-20,24H,2-5,9-17H2,1H3,(H2,34,35,36);5-7,16-17,20H,4,8-15H2,1-3H3,(H,25,29).

What are the key properties of (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid?

(4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid has a molecular weight of 3139.96 g/mol, XLogP of 26.13, 58 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]methanone;6-[1-(6-dimethoxyphosphorylhexylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole;N-propan-2-yl-4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxamide;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]butyl dihydrogen phosphate;6-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexylphosphonic acid is sourced from PubChem (CID 161004219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).