1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid

C121H162N20O23S8 — CID 161181537

About 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid

1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid (PubChem CID 161181537) has the molecular formula C121H162N20O23S8 and a molecular weight of 2521.28 g/mol. Its IUPAC name is 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid
• PubChem CID: 161181537
• Molecular Formula: C121H162N20O23S8
• Molecular Weight: 2521.28 g/mol
• Exact Mass: 2518.99
• IUPAC Name: 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid
• SMILES: CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)C(C)(C)C)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)OC(C)=O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)C[C@H](C)COC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C32H42N6O6S2.C32H41N5O7S2.C30H40N6O5S2.C27H39N3O5S2/c1-5-6-23-20-34-30(35-21-23)37-14-11-26(12-15-37)43-31-36-27-8-7-25(19-28(27)45-31)24-9-16-38(17-10-24)46(41,42)18-13-33-29(40)32(3,4)44-22(2)39;1-3-4-23-18-33-31(34-19-23)36-13-11-26(12-14-36)44-32-35-27-6-5-25(17-28(27)45-32)24-9-15-37(16-10-24)46(41,42)21-22(2)20-43-30(40)8-7-29(38)39;1-4-5-21-19-32-28(33-20-21)35-13-10-24(11-14-35)41-29-34-25-7-6-23(18-26(25)42-29)22-8-15-36(16-9-22)43(39,40)17-12-31-27(37)30(2,3)38;1-26(2,3)24(31)29-13-10-21(11-14-29)35-25-28-22-7-6-20(18-23(22)36-25)19-8-15-30(16-9-19)37(33,34)17-12-27(4,5)32/h7-9,19-21,26H,5-6,10-18H2,1-4H3,(H,33,40);5-6,9,17-19,22,26H,3-4,7-8,10-16,20-21H2,1-2H3,(H,38,39);6-8,18-20,24,38H,4-5,9-17H2,1-3H3,(H,31,37);6-8,18,21,32H,9-17H2,1-5H3/t;22-;;/m.1../s1
• InChIKey: USNHUNSMNGENSB-XUCQTQJZSA-N
• XLogP: 16.20
• TPSA: 533.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 44
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.28
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid?

The IUPAC name of 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid (CID 161181537) is 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid.

What is the SMILES notation for 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid?

The canonical SMILES for 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid is CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)C(C)(C)C)CC4)sc3c2)CC1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)OC(C)=O)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)C[C@H](C)COC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid?

The InChIKey is USNHUNSMNGENSB-XUCQTQJZSA-N. The full InChI is InChI=1S/C32H42N6O6S2.C32H41N5O7S2.C30H40N6O5S2.C27H39N3O5S2/c1-5-6-23-20-34-30(35-21-23)37-14-11-26(12-15-37)43-31-36-27-8-7-25(19-28(27)45-31)24-9-16-38(17-10-24)46(41,42)18-13-33-29(40)32(3,4)44-22(2)39;1-3-4-23-18-33-31(34-19-23)36-13-11-26(12-14-36)44-32-35-27-6-5-25(17-28(27)45-32)24-9-15-37(16-10-24)46(41,42)21-22(2)20-43-30(40)8-7-29(38)39;1-4-5-21-19-32-28(33-20-21)35-13-10-24(11-14-35)41-29-34-25-7-6-23(18-26(25)42-29)22-8-15-36(16-9-22)43(39,40)17-12-31-27(37)30(2,3)38;1-26(2,3)24(31)29-13-10-21(11-14-29)35-25-28-22-7-6-20(18-23(22)36-25)19-8-15-30(16-9-19)37(33,34)17-12-27(4,5)32/h7-9,19-21,26H,5-6,10-18H2,1-4H3,(H,33,40);5-6,9,17-19,22,26H,3-4,7-8,10-16,20-21H2,1-2H3,(H,38,39);6-8,18-20,24,38H,4-5,9-17H2,1-3H3,(H,31,37);6-8,18,21,32H,9-17H2,1-5H3/t;22-;;/m.1../s1.

What are the key properties of 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid?

1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid has a molecular weight of 2521.28 g/mol, XLogP of 16.20, 44 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-2,2-dimethylpropan-1-one;2-hydroxy-2-methyl-N-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]propanamide;[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate;4-[(2R)-2-methyl-3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 161181537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).