methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

C20H25N3O5S2 — CID 43076397

IUPACmethyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=S)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C20H25N3O5S2/c1-13-5-7-16(8-6-13)21-20(29)22-9-11-23(12-10-22)30(25,26)18-15(3)28-14(2)17(18)19(24)27-4/h5-8H,9-12H2,1-4H3,(H,21,29)
InChIKeyVETXXKNQOLVEAT-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.69
Rot. Bonds4

About methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (PubChem CID 43076397) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
PubChem CID43076397
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Namemethyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=S)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C20H25N3O5S2/c1-13-5-7-16(8-6-13)21-20(29)22-9-11-23(12-10-22)30(25,26)18-15(3)28-14(2)17(18)19(24)27-4/h5-8H,9-12H2,1-4H3,(H,21,29)
InChIKeyVETXXKNQOLVEAT-UHFFFAOYSA-N
XLogP2.69
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076361
methyl 2,5-dimethyl-4-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076403
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691812
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
methyl 4-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691926
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (CID 43076397) is methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=S)Nc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The InChIKey is VETXXKNQOLVEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-13-5-7-16(8-6-13)21-20(29)22-9-11-23(12-10-22)30(25,26)18-15(3)28-14(2)17(18)19(24)27-4/h5-8H,9-12H2,1-4H3,(H,21,29).
What are the key properties of methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is sourced from PubChem (CID 43076397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).