(5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone
C95H110N16O11S4 — CID 158896947
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone
SMILESC=C([C@@H]1C[C@H](N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CN1C(C)=O)N1CCSC1.CC(=O)N1CC(=O)C[C@H]1C(=O)N1CCSC1.Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OCC4c5ccccc5-c5ccccc54)C3)CC2)n(-c2ccccc2)n1.O=C1C[C@@H](C(=O)N2CCSC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C37H40N6O3S.C25H34N6OS.C23H22N2O4S.C10H14N2O3S/c1-26-21-35(43(38-26)27-9-3-2-4-10-27)40-17-15-39(16-18-40)28-22-34(36(44)41-19-20-47-25-41)42(23-28)37(45)46-24-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33;1-19-15-25(31(26-19)22-7-5-4-6-8-22)28-11-9-27(10-12-28)23-16-24(30(17-23)21(3)32)20(2)29-13-14-33-18-29;26-15-11-21(22(27)24-9-10-30-14-24)25(12-15)23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;1-7(13)12-5-8(14)4-9(12)10(15)11-2-3-16-6-11/h2-14,21,28,33-34H,15-20,22-25H2,1H3;4-8,15,23-24H,2,9-14,16-18H2,1,3H3;1-8,20-21H,9-14H2;9H,2-6H2,1H3/t28-,34-;23-,24-;21-;9-/m0000/s1
InChIKeyJEYLEJRNBJRRIK-UAAHPIBOSA-N
MW1780.29 g/mol
LogP10.86
Rot. Bonds15
About (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone
(5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone (PubChem CID 158896947) has the molecular formula C95H110N16O11S4 and a molecular weight of 1780.29 g/mol. Its IUPAC name is (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone.
Molecular Properties
| Compound Name | (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone |
|---|---|
| PubChem CID | 158896947 |
| Molecular Formula | C95H110N16O11S4 |
| Molecular Weight | 1780.29 g/mol |
| Exact Mass | 1778.74 |
| IUPAC Name | (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone |
| SMILES | C=C([C@@H]1C[C@H](N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CN1C(C)=O)N1CCSC1.CC(=O)N1CC(=O)C[C@H]1C(=O)N1CCSC1.Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OCC4c5ccccc5-c5ccccc54)C3)CC2)n(-c2ccccc2)n1.O=C1C[C@@H](C(=O)N2CCSC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 |
| InChI | InChI=1S/C37H40N6O3S.C25H34N6OS.C23H22N2O4S.C10H14N2O3S/c1-26-21-35(43(38-26)27-9-3-2-4-10-27)40-17-15-39(16-18-40)28-22-34(36(44)41-19-20-47-25-41)42(23-28)37(45)46-24-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33;1-19-15-25(31(26-19)22-7-5-4-6-8-22)28-11-9-27(10-12-28)23-16-24(30(17-23)21(3)32)20(2)29-13-14-33-18-29;26-15-11-21(22(27)24-9-10-30-14-24)25(12-15)23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;1-7(13)12-5-8(14)4-9(12)10(15)11-2-3-16-6-11/h2-14,21,28,33-34H,15-20,22-25H2,1H3;4-8,15,23-24H,2,9-14,16-18H2,1,3H3;1-8,20-21H,9-14H2;9H,2-6H2,1H3/t28-,34-;23-,24-;21-;9-/m0000/s1 |
| InChIKey | JEYLEJRNBJRRIK-UAAHPIBOSA-N |
| XLogP | 10.86 |
| TPSA | 246.61 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1780.29 |
| LogP ≤ 5 | 10.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone (CID 158896947) is (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone is C=C([C@@H]1C[C@H](N2CCN(c3cc(C)nn3-c3ccccc3)CC2)CN1C(C)=O)N1CCSC1.CC(=O)N1CC(=O)C[C@H]1C(=O)N1CCSC1.Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OCC4c5ccccc5-c5ccccc54)C3)CC2)n(-c2ccccc2)n1.O=C1C[C@@H](C(=O)N2CCSC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JEYLEJRNBJRRIK-UAAHPIBOSA-N. The full InChI is InChI=1S/C37H40N6O3S.C25H34N6OS.C23H22N2O4S.C10H14N2O3S/c1-26-21-35(43(38-26)27-9-3-2-4-10-27)40-17-15-39(16-18-40)28-22-34(36(44)41-19-20-47-25-41)42(23-28)37(45)46-24-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33;1-19-15-25(31(26-19)22-7-5-4-6-8-22)28-11-9-27(10-12-28)23-16-24(30(17-23)21(3)32)20(2)29-13-14-33-18-29;26-15-11-21(22(27)24-9-10-30-14-24)25(12-15)23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;1-7(13)12-5-8(14)4-9(12)10(15)11-2-3-16-6-11/h2-14,21,28,33-34H,15-20,22-25H2,1H3;4-8,15,23-24H,2,9-14,16-18H2,1,3H3;1-8,20-21H,9-14H2;9H,2-6H2,1H3/t28-,34-;23-,24-;21-;9-/m0000/s1.
What are the key properties of (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone?
(5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 1780.29 g/mol, XLogP of 10.86, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158896947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158896947 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.