dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate

C20H25N3O6S — CID 2958251

IUPACdimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H25N3O6S/c1-27-18(25)13-10-14(19(26)28-2)12-15(11-13)21-20(30)23-7-5-22(6-8-23)17(24)16-4-3-9-29-16/h10-12,16H,3-9H2,1-2H3,(H,21,30)
InChIKeyUHJBLJWNUMOYSH-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.28
Rot. Bonds4

About dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2958251) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
PubChem CID2958251
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namedimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H25N3O6S/c1-27-18(25)13-10-14(19(26)28-2)12-15(11-13)21-20(30)23-7-5-22(6-8-23)17(24)16-4-3-9-29-16/h10-12,16H,3-9H2,1-2H3,(H,21,30)
InChIKeyUHJBLJWNUMOYSH-UHFFFAOYSA-N
XLogP1.28
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate (CID 2958251) is dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is UHJBLJWNUMOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-27-18(25)13-10-14(19(26)28-2)12-15(11-13)21-20(30)23-7-5-22(6-8-23)17(24)16-4-3-9-29-16/h10-12,16H,3-9H2,1-2H3,(H,21,30).
What are the key properties of dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 435.50 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2958251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).