propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C20H25N3O4S — CID 4270166

IUPACpropan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1ccc(C=CC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIInChI=1S/C20H25N3O4S/c1-13(2)27-18(25)12-16-19(26)21-10-11-23(16)20(28)22-17(24)9-8-15-6-4-14(3)5-7-15/h4-9,13,16H,10-12H2,1-3H3,(H,21,26)(H,22,24,28)
InChIKeyASJGJCXXVNOLEH-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.55
Rot. Bonds5

About propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4270166) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4270166
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namepropan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1ccc(C=CC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIInChI=1S/C20H25N3O4S/c1-13(2)27-18(25)12-16-19(26)21-10-11-23(16)20(28)22-17(24)9-8-15-6-4-14(3)5-7-15/h4-9,13,16H,10-12H2,1-3H3,(H,21,26)(H,22,24,28)
InChIKeyASJGJCXXVNOLEH-UHFFFAOYSA-N
XLogP1.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.55
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-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4270166) is propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is Cc1ccc(C=CC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ASJGJCXXVNOLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13(2)27-18(25)12-16-19(26)21-10-11-23(16)20(28)22-17(24)9-8-15-6-4-14(3)5-7-15/h4-9,13,16H,10-12H2,1-3H3,(H,21,26)(H,22,24,28).
What are the key properties of propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 403.50 g/mol, XLogP of 1.55, 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-[1-[3-(4-methylphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4270166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).