methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate

C23H26N4O4S — CID 3186681

IUPACmethyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C23H26N4O4S/c1-15-5-4-6-19(16(15)2)25-23(32)27-13-11-26(12-14-27)21(29)20(28)24-18-9-7-17(8-10-18)22(30)31-3/h4-10H,11-14H2,1-3H3,(H,24,28)(H,25,32)
InChIKeyVPKXHVANEILBNO-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.57
Rot. Bonds3

About methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate (PubChem CID 3186681) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate
PubChem CID3186681
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Namemethyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C23H26N4O4S/c1-15-5-4-6-19(16(15)2)25-23(32)27-13-11-26(12-14-27)21(29)20(28)24-18-9-7-17(8-10-18)22(30)31-3/h4-10H,11-14H2,1-3H3,(H,24,28)(H,25,32)
InChIKeyVPKXHVANEILBNO-UHFFFAOYSA-N
XLogP2.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate (CID 3186681) is methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The InChIKey is VPKXHVANEILBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15-5-4-6-19(16(15)2)25-23(32)27-13-11-26(12-14-27)21(29)20(28)24-18-9-7-17(8-10-18)22(30)31-3/h4-10H,11-14H2,1-3H3,(H,24,28)(H,25,32).
What are the key properties of methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate has a molecular weight of 454.55 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3186681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).