About (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride (PubChem CID 162313175) has the molecular formula C24H35BrCl3N5OS
and a molecular weight of 627.91 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride.
Molecular Properties
| Compound Name | (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride |
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| PubChem CID | 162313175 |
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| Molecular Formula | C24H35BrCl3N5OS |
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| Molecular Weight | 627.91 g/mol |
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| Exact Mass | 625.08 |
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| IUPAC Name | (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride |
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| SMILES | Cl.Cl.Cl.N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(Br)c4ccccc34)CC2)CC1 |
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| InChI | InChI=1S/C24H32BrN5OS.3ClH/c25-21-15-27-23(20-4-2-1-3-19(20)21)29-11-9-28(10-12-29)18-7-5-17(6-8-18)22(26)24(31)30-13-14-32-16-30;;;/h1-4,15,17-18,22H,5-14,16,26H2;3*1H/t17?,18?,22-;;;/m0.../s1 |
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| InChIKey | PZGPFSHKSCKMOT-YGHDUJGDSA-N |
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| XLogP | 4.80 |
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| TPSA | 65.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 627.91 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
The IUPAC name of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride (CID 162313175) is (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
The canonical SMILES for (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride is Cl.Cl.Cl.N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(Br)c4ccccc34)CC2)CC1.
What is the InChIKey of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
The InChIKey is PZGPFSHKSCKMOT-YGHDUJGDSA-N. The full InChI is InChI=1S/C24H32BrN5OS.3ClH/c25-21-15-27-23(20-4-2-1-3-19(20)21)29-11-9-28(10-12-29)18-7-5-17(6-8-18)22(26)24(31)30-13-14-32-16-30;;;/h1-4,15,17-18,22H,5-14,16,26H2;3*1H/t17?,18?,22-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride has a molecular weight of 627.91 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride is sourced from PubChem (CID 162313175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).