propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate

C19H23N3O4S — CID 3948197

IUPACpropan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C19H23N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-9,13,15H,10-12H2,1-2H3,(H,20,25)(H,21,23,27)
InChIKeyZEDDHGBHWRLCFE-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.24
Rot. Bonds5

About propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate

propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 3948197) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID3948197
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namepropan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C19H23N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-9,13,15H,10-12H2,1-2H3,(H,20,25)(H,21,23,27)
InChIKeyZEDDHGBHWRLCFE-UHFFFAOYSA-N
XLogP1.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate (CID 3948197) is propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccccc1.
What is the InChIKey of propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is ZEDDHGBHWRLCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-9,13,15H,10-12H2,1-2H3,(H,20,25)(H,21,23,27).
What are the key properties of propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate?
propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 389.48 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 3948197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).