N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
C144H192N28O24S10 — CID 158817669
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)n1.CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)n1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)N(CC)CC)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)N6CC(O)C6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)NCCO)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H44N6O4S2.C31H40N6O5S2.C30H40N6O5S2.C26H35N5O5S2.C25H33N5O5S2/c1-4-8-24-22-33-31(34-23-24)37-16-14-27(15-17-37)42-32-35-28-11-10-26(21-29(28)43-32)25-12-18-38(19-13-25)44(40,41)20-7-9-30(39)36(5-2)6-3;1-2-4-22-18-32-30(33-19-22)35-12-10-26(11-13-35)42-31-34-27-7-6-24(17-28(27)43-31)23-8-14-37(15-9-23)44(40,41)16-3-5-29(39)36-20-25(38)21-36;1-2-4-22-20-32-29(33-21-22)35-13-10-25(11-14-35)41-30-34-26-7-6-24(19-27(26)42-30)23-8-15-36(16-9-23)43(39,40)18-3-5-28(38)31-12-17-37;1-18(2)24-28-25(36-29-24)30-11-9-21(10-12-30)35-26-27-22-6-5-20(17-23(22)37-26)19-7-13-31(14-8-19)38(33,34)16-4-3-15-32;1-17(2)23-27-24(35-28-23)29-10-8-20(9-11-29)34-25-26-21-5-4-19(16-22(21)36-25)18-6-12-30(13-7-18)37(32,33)15-3-14-31/h10-12,21-23,27H,4-9,13-20H2,1-3H3;6-8,17-19,25-26,38H,2-5,9-16,20-21H2,1H3;6-8,19-21,25,37H,2-5,9-18H2,1H3,(H,31,38);5-7,17-18,21,32H,3-4,8-16H2,1-2H3;4-6,16-17,20,31H,3,7-15H2,1-2H3
InChIKeyIVLWBKFMXSOENS-UHFFFAOYSA-N
MW3019.96 g/mol
LogP19.73
Rot. Bonds56
About N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (PubChem CID 158817669) has the molecular formula C144H192N28O24S10 and a molecular weight of 3019.96 g/mol. Its IUPAC name is N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.
Molecular Properties
| Compound Name | N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol |
|---|---|
| PubChem CID | 158817669 |
| Molecular Formula | C144H192N28O24S10 |
| Molecular Weight | 3019.96 g/mol |
| Exact Mass | 3017.19 |
| IUPAC Name | N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol |
| SMILES | CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)n1.CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)n1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)N(CC)CC)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)N6CC(O)C6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)NCCO)CC5)cc4s3)CC2)nc1 |
| InChI | InChI=1S/C32H44N6O4S2.C31H40N6O5S2.C30H40N6O5S2.C26H35N5O5S2.C25H33N5O5S2/c1-4-8-24-22-33-31(34-23-24)37-16-14-27(15-17-37)42-32-35-28-11-10-26(21-29(28)43-32)25-12-18-38(19-13-25)44(40,41)20-7-9-30(39)36(5-2)6-3;1-2-4-22-18-32-30(33-19-22)35-12-10-26(11-13-35)42-31-34-27-7-6-24(17-28(27)43-31)23-8-14-37(15-9-23)44(40,41)16-3-5-29(39)36-20-25(38)21-36;1-2-4-22-20-32-29(33-21-22)35-13-10-25(11-14-35)41-30-34-26-7-6-24(19-27(26)42-30)23-8-15-36(16-9-23)43(39,40)18-3-5-28(38)31-12-17-37;1-18(2)24-28-25(36-29-24)30-11-9-21(10-12-30)35-26-27-22-6-5-20(17-23(22)37-26)19-7-13-31(14-8-19)38(33,34)16-4-3-15-32;1-17(2)23-27-24(35-28-23)29-10-8-20(9-11-29)34-25-26-21-5-4-19(16-22(21)36-25)18-6-12-30(13-7-18)37(32,33)15-3-14-31/h10-12,21-23,27H,4-9,13-20H2,1-3H3;6-8,17-19,25-26,38H,2-5,9-16,20-21H2,1H3;6-8,19-21,25,37H,2-5,9-18H2,1H3,(H,31,38);5-7,17-18,21,32H,3-4,8-16H2,1-2H3;4-6,16-17,20,31H,3,7-15H2,1-2H3 |
| InChIKey | IVLWBKFMXSOENS-UHFFFAOYSA-N |
| XLogP | 19.73 |
| TPSA | 619.52 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 206 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3019.96 |
| LogP ≤ 5 | 19.73 |
| 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 N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The IUPAC name of N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (CID 158817669) is N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.
What is the SMILES notation for N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The canonical SMILES for N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)n1.CC(C)c1noc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)n1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)N(CC)CC)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)N6CC(O)C6)CC5)cc4s3)CC2)nc1.CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)NCCO)CC5)cc4s3)CC2)nc1.
What is the InChIKey of N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The InChIKey is IVLWBKFMXSOENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4S2.C31H40N6O5S2.C30H40N6O5S2.C26H35N5O5S2.C25H33N5O5S2/c1-4-8-24-22-33-31(34-23-24)37-16-14-27(15-17-37)42-32-35-28-11-10-26(21-29(28)43-32)25-12-18-38(19-13-25)44(40,41)20-7-9-30(39)36(5-2)6-3;1-2-4-22-18-32-30(33-19-22)35-12-10-26(11-13-35)42-31-34-27-7-6-24(17-28(27)43-31)23-8-14-37(15-9-23)44(40,41)16-3-5-29(39)36-20-25(38)21-36;1-2-4-22-20-32-29(33-21-22)35-13-10-25(11-14-35)41-30-34-26-7-6-24(19-27(26)42-30)23-8-15-36(16-9-23)43(39,40)18-3-5-28(38)31-12-17-37;1-18(2)24-28-25(36-29-24)30-11-9-21(10-12-30)35-26-27-22-6-5-20(17-23(22)37-26)19-7-13-31(14-8-19)38(33,34)16-4-3-15-32;1-17(2)23-27-24(35-28-23)29-10-8-20(9-11-29)34-25-26-21-5-4-19(16-22(21)36-25)18-6-12-30(13-7-18)37(32,33)15-3-14-31/h10-12,21-23,27H,4-9,13-20H2,1-3H3;6-8,17-19,25-26,38H,2-5,9-16,20-21H2,1H3;6-8,19-21,25,37H,2-5,9-18H2,1H3,(H,31,38);5-7,17-18,21,32H,3-4,8-16H2,1-2H3;4-6,16-17,20,31H,3,7-15H2,1-2H3.
What are the key properties of N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol has a molecular weight of 3019.96 g/mol, XLogP of 19.73, 56 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-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]butanamide;1-(3-hydroxyazetidin-1-yl)-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]butan-1-one;N-(2-hydroxyethyl)-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]butanamide;4-[[4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 158817669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158817669 — identifiers, structure, computed properties (public domain)
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