5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
C27H33Cl2F3N6O2S — CID 154941443
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
SMILESCCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCNC(C)C1.Cl.Cl
InChIInChI=1S/C27H31F3N6O2S.2ClH/c1-5-18-12-19(6-7-23(18)38-11-10-34-9-8-32-17(2)16-34)36-25(39)35(24(37)26(36,3)4)20-13-21(27(28,29)30)22(14-31)33-15-20;;/h6-7,12-13,15,17,32H,5,8-11,16H2,1-4H3;2*1H
InChIKeyQXZHTDRNFCGFJE-UHFFFAOYSA-N
MW633.57 g/mol
LogP4.97
Rot. Bonds7
About 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride (PubChem CID 154941443) has the molecular formula C27H33Cl2F3N6O2S and a molecular weight of 633.57 g/mol. Its IUPAC name is 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride.
Molecular Properties
| Compound Name | 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride |
|---|---|
| PubChem CID | 154941443 |
| Molecular Formula | C27H33Cl2F3N6O2S |
| Molecular Weight | 633.57 g/mol |
| Exact Mass | 632.17 |
| IUPAC Name | 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride |
| SMILES | CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCNC(C)C1.Cl.Cl |
| InChI | InChI=1S/C27H31F3N6O2S.2ClH/c1-5-18-12-19(6-7-23(18)38-11-10-34-9-8-32-17(2)16-34)36-25(39)35(24(37)26(36,3)4)20-13-21(27(28,29)30)22(14-31)33-15-20;;/h6-7,12-13,15,17,32H,5,8-11,16H2,1-4H3;2*1H |
| InChIKey | QXZHTDRNFCGFJE-UHFFFAOYSA-N |
| XLogP | 4.97 |
| TPSA | 84.73 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 633.57 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
The IUPAC name of 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride (CID 154941443) is 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
The canonical SMILES for 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCNC(C)C1.Cl.Cl.
What is the InChIKey of 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
The InChIKey is QXZHTDRNFCGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2S.2ClH/c1-5-18-12-19(6-7-23(18)38-11-10-34-9-8-32-17(2)16-34)36-25(39)35(24(37)26(36,3)4)20-13-21(27(28,29)30)22(14-31)33-15-20;;/h6-7,12-13,15,17,32H,5,8-11,16H2,1-4H3;2*1H.
What are the key properties of 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride has a molecular weight of 633.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-ethyl-4-[2-(3-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 154941443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154941443 — identifiers, structure, computed properties (public domain)
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