4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H26F3N5O2S2 — CID 22562967

IUPAC4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C25H26F3N5O2S2/c1-16(30-8-10-31(11-9-30)21(34)20-5-4-12-37-20)15-32-23(36)33(22(35)24(32,2)3)18-7-6-17(14-29)19(13-18)25(26,27)28/h4-7,12-13,16H,8-11,15H2,1-3H3
InChIKeyDFSOWPPMVDZNPC-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.20
Rot. Bonds5

About 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562967) has the molecular formula C25H26F3N5O2S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562967
Molecular FormulaC25H26F3N5O2S2
Molecular Weight549.64 g/mol
Exact Mass549.15
IUPAC Name4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C25H26F3N5O2S2/c1-16(30-8-10-31(11-9-30)21(34)20-5-4-12-37-20)15-32-23(36)33(22(35)24(32,2)3)18-7-6-17(14-29)19(13-18)25(26,27)28/h4-7,12-13,16H,8-11,15H2,1-3H3
InChIKeyDFSOWPPMVDZNPC-UHFFFAOYSA-N
XLogP4.20
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562967) is 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DFSOWPPMVDZNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S2/c1-16(30-8-10-31(11-9-30)21(34)20-5-4-12-37-20)15-32-23(36)33(22(35)24(32,2)3)18-7-6-17(14-29)19(13-18)25(26,27)28/h4-7,12-13,16H,8-11,15H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 549.64 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).