About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate (PubChem CID 172879838) has the molecular formula C30H32N6O2S2
and a molecular weight of 572.76 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate.
Molecular Properties
| Compound Name | [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate |
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| PubChem CID | 172879838 |
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| Molecular Formula | C30H32N6O2S2 |
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| Molecular Weight | 572.76 g/mol |
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| Exact Mass | 572.20 |
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| IUPAC Name | [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate |
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| SMILES | CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21 |
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| InChI | InChI=1S/C30H32N6O2S2/c1-21(2)36-24-13-7-6-12-23(24)27(22-10-4-3-5-11-22)32-28(29(36)38)33-30(39)40-20-26(37)35-18-16-34(17-19-35)25-14-8-9-15-31-25/h3-15,21,28H,16-20H2,1-2H3,(H,33,39) |
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| InChIKey | SXMMTHBOJDWDGR-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 81.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.76 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate (CID 172879838) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate is CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?
The InChIKey is SXMMTHBOJDWDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1-21(2)36-24-13-7-6-12-23(24)27(22-10-4-3-5-11-22)32-28(29(36)38)33-30(39)40-20-26(37)35-18-16-34(17-19-35)25-14-8-9-15-31-25/h3-15,21,28H,16-20H2,1-2H3,(H,33,39).
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate has a molecular weight of 572.76 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate is sourced from PubChem (CID 172879838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).