4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H30F3N7O3S2 — CID 22562780

IUPAC4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2CCN(CCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)c1
InChIInChI=1S/C25H30F3N7O3S2/c1-24(2)22(36)35(19-7-6-18(15-29)20(14-19)25(26,27)28)23(39)34(24)9-5-4-8-32-10-12-33(13-11-32)40(37,38)21-16-31(3)17-30-21/h6-7,14,16-17H,4-5,8-13H2,1-3H3
InChIKeyFRAVOWCMDAZYNG-UHFFFAOYSA-N
MW597.69 g/mol
LogP2.81
Rot. Bonds8

About 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562780) has the molecular formula C25H30F3N7O3S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562780
Molecular FormulaC25H30F3N7O3S2
Molecular Weight597.69 g/mol
Exact Mass597.18
IUPAC Name4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2CCN(CCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)c1
InChIInChI=1S/C25H30F3N7O3S2/c1-24(2)22(36)35(19-7-6-18(15-29)20(14-19)25(26,27)28)23(39)34(24)9-5-4-8-32-10-12-33(13-11-32)40(37,38)21-16-31(3)17-30-21/h6-7,14,16-17H,4-5,8-13H2,1-3H3
InChIKeyFRAVOWCMDAZYNG-UHFFFAOYSA-N
XLogP2.81
TPSA105.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]imidazole-4-sulfonamide
CID 16086177
4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl]pyridine-2-sulfonic acid amide
CID 52943641
2-{4-[(4-Methylpiperidin-1-YL)sulfonyl]-1H-imidazol-1-YL}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethan-1-one
CID 20949679
N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1H-indole-1-sulfonyl)-1H-imidazol-1-yl]acetamide
CID 24790995
5-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl]pyridine-3-sulfonic acid amide
CID 52943651
N-[(1-acetylpiperidin-4-yl)methyl]-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
CID 16086149
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1-methylimidazole-2-carboxamide
CID 147156091
N-(2,3-Dimethylphenyl)-2-[4-(pyrrolidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 16027137
N-(3-Cyanophenyl)-2-[4-(pyrrolidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 24790991
N-(3-Cyanophenyl)-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 24792837
N-(4-Cyanophenyl)-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 24793767
N-(3-cyanophenyl)-2-{4-[(4-methylpiperidin-1-yl)sulfonyl]-1H-imidazol-1-yl}acetamide
CID 24790985

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562780) is 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cn1cnc(S(=O)(=O)N2CCN(CCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)c1.
What is the InChIKey of 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FRAVOWCMDAZYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3S2/c1-24(2)22(36)35(19-7-6-18(15-29)20(14-19)25(26,27)28)23(39)34(24)9-5-4-8-32-10-12-33(13-11-32)40(37,38)21-16-31(3)17-30-21/h6-7,14,16-17H,4-5,8-13H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 597.69 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).