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

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).