1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
C134H136N24O6S6 — CID 158601793
Data last refreshed: (MolForge compound catalog, from PubChem)
About 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (PubChem CID 158601793) has the molecular formula C134H136N24O6S6 and a molecular weight of 2371.13 g/mol. Its IUPAC name is 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one |
|---|---|
| PubChem CID | 158601793 |
| Molecular Formula | C134H136N24O6S6 |
| Molecular Weight | 2371.13 g/mol |
| Exact Mass | 2368.94 |
| IUPAC Name | 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one |
| SMILES | C=S1(=O)CCN(c2ccc(Cc3cnc(N4CCc5ccc(N6CCCC6=O)cc5C4)s3)cc2)CC1.Cc1nnc(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)o1.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-c4ncccn4)cc3)s1)CC2.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCCCC4)cc3)s1)CC2 |
| InChI | InChI=1S/C28H32N4O2S2.C28H32N4OS.C27H25N5OS.C26H25N5OS.C25H22N6OS/c1-36(34)15-13-30(14-16-36)24-7-4-21(5-8-24)17-26-19-29-28(35-26)31-12-10-22-6-9-25(18-23(22)20-31)32-11-2-3-27(32)33;33-27-5-4-15-32(27)25-11-8-22-12-16-31(20-23(22)18-25)28-29-19-26(34-28)17-21-6-9-24(10-7-21)30-13-2-1-3-14-30;33-25-3-1-13-32(25)23-9-8-20-10-14-31(18-22(20)16-23)27-30-17-24(34-27)15-19-4-6-21(7-5-19)26-28-11-2-12-29-26;32-25-3-1-12-30(25)23-9-6-20-10-14-29(18-21(20)16-23)26-27-17-24(33-26)15-19-4-7-22(8-5-19)31-13-2-11-28-31;1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31/h4-9,18-19H,1-3,10-17,20H2;6-11,18-19H,1-5,12-17,20H2;2,4-9,11-12,16-17H,1,3,10,13-15,18H2;2,4-9,11,13,16-17H,1,3,10,12,14-15,18H2;2-8,10-11,14-15H,9,12-13,16H2,1H3 |
| InChIKey | HVSKZZBEJYPXPM-UHFFFAOYSA-N |
| XLogP | 23.70 |
| TPSA | 285.78 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2371.13 |
| LogP ≤ 5 | 23.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158601793 — identifiers, structure, computed properties (public domain)
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