[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

C22H29N7O3S — CID 57456052

IUPAC[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(CCc4cn(C)cn4)CC3)cn2)C1=O
InChIInChI=1S/C22H29N7O3S/c1-15(2)19-20(30)29(21(33)25-19)18-5-4-17(12-23-18)32-22(31)28-10-8-27(9-11-28)7-6-16-13-26(3)14-24-16/h4-5,12-15,19H,6-11H2,1-3H3,(H,25,33)
InChIKeyDPNWFVMOORNFNE-UHFFFAOYSA-N
MW471.59 g/mol
LogP1.42
Rot. Bonds6

About [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (PubChem CID 57456052) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
PubChem CID57456052
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(CCc4cn(C)cn4)CC3)cn2)C1=O
InChIInChI=1S/C22H29N7O3S/c1-15(2)19-20(30)29(21(33)25-19)18-5-4-17(12-23-18)32-22(31)28-10-8-27(9-11-28)7-6-16-13-26(3)14-24-16/h4-5,12-15,19H,6-11H2,1-3H3,(H,25,33)
InChIKeyDPNWFVMOORNFNE-UHFFFAOYSA-N
XLogP1.42
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (CID 57456052) is [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is CC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(CCc4cn(C)cn4)CC3)cn2)C1=O.
What is the InChIKey of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is DPNWFVMOORNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-15(2)19-20(30)29(21(33)25-19)18-5-4-17(12-23-18)32-22(31)28-10-8-27(9-11-28)7-6-16-13-26(3)14-24-16/h4-5,12-15,19H,6-11H2,1-3H3,(H,25,33).
What are the key properties of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57456052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).