About 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide (PubChem CID 170584252) has the molecular formula C37H46F3N5OS3
and a molecular weight of 730.00 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide.
Molecular Properties
| Compound Name | 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide |
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| PubChem CID | 170584252 |
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| Molecular Formula | C37H46F3N5OS3 |
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| Molecular Weight | 730.00 g/mol |
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| Exact Mass | 729.28 |
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| IUPAC Name | 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide |
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| SMILES | CC(C)N1CCN(CCC(CSc2ccccc2)Nc2ccc(SNC(=O)c3ccc(N4CC5(CCC5)C4)cc3)cc2SC(F)(F)F)CC1 |
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| InChI | InChI=1S/C37H46F3N5OS3/c1-27(2)44-21-19-43(20-22-44)18-15-29(24-47-31-7-4-3-5-8-31)41-33-14-13-32(23-34(33)48-37(38,39)40)49-42-35(46)28-9-11-30(12-10-28)45-25-36(26-45)16-6-17-36/h3-5,7-14,23,27,29,41H,6,15-22,24-26H2,1-2H3,(H,42,46) |
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| InChIKey | RDJONONOTZZTMH-UHFFFAOYSA-N |
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| XLogP | 8.71 |
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| TPSA | 50.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 730.00 |
| LogP ≤ 5 | 8.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide?
The IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide (CID 170584252) is 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide.
What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide?
The canonical SMILES for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide is CC(C)N1CCN(CCC(CSc2ccccc2)Nc2ccc(SNC(=O)c3ccc(N4CC5(CCC5)C4)cc3)cc2SC(F)(F)F)CC1.
What is the InChIKey of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide?
The InChIKey is RDJONONOTZZTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N5OS3/c1-27(2)44-21-19-43(20-22-44)18-15-29(24-47-31-7-4-3-5-8-31)41-33-14-13-32(23-34(33)48-37(38,39)40)49-42-35(46)28-9-11-30(12-10-28)45-25-36(26-45)16-6-17-36/h3-5,7-14,23,27,29,41H,6,15-22,24-26H2,1-2H3,(H,42,46).
What are the key properties of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide?
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide has a molecular weight of 730.00 g/mol, XLogP of 8.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 170584252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).