methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate

C22H24N4O5S — CID 3186680

IUPACmethyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1
InChIInChI=1S/C22H24N4O5S/c1-30-18-6-4-3-5-17(18)24-22(32)26-13-11-25(12-14-26)20(28)19(27)23-16-9-7-15(8-10-16)21(29)31-2/h3-10H,11-14H2,1-2H3,(H,23,27)(H,24,32)
InChIKeyDNIYIUUKAHEIAN-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.96
Rot. Bonds4

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

methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate (PubChem CID 3186680) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate
PubChem CID3186680
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Namemethyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1
InChIInChI=1S/C22H24N4O5S/c1-30-18-6-4-3-5-17(18)24-22(32)26-13-11-25(12-14-26)20(28)19(27)23-16-9-7-15(8-10-16)21(29)31-2/h3-10H,11-14H2,1-2H3,(H,23,27)(H,24,32)
InChIKeyDNIYIUUKAHEIAN-UHFFFAOYSA-N
XLogP1.96
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate (CID 3186680) is methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The InChIKey is DNIYIUUKAHEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-30-18-6-4-3-5-17(18)24-22(32)26-13-11-25(12-14-26)20(28)19(27)23-16-9-7-15(8-10-16)21(29)31-2/h3-10H,11-14H2,1-2H3,(H,23,27)(H,24,32).
What are the key properties of methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate has a molecular weight of 456.52 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(2-methoxyphenyl)carbamothioyl]piperazin-1-yl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3186680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).