ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C22H23N3O4S — CID 3440240

IUPACethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1cccc2ccccc12
InChIInChI=1S/C22H23N3O4S/c1-2-29-20(27)14-18-21(28)23-12-13-25(18)22(30)24-19(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,18H,2,12-14H2,1H3,(H,23,28)(H,24,26,30)
InChIKeyQQUFXKAQFPGZLU-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 3440240) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID3440240
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1cccc2ccccc12
InChIInChI=1S/C22H23N3O4S/c1-2-29-20(27)14-18-21(28)23-12-13-25(18)22(30)24-19(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,18H,2,12-14H2,1H3,(H,23,28)(H,24,26,30)
InChIKeyQQUFXKAQFPGZLU-UHFFFAOYSA-N
XLogP2.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.01
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 ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 3440240) is ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1cccc2ccccc12.
What is the InChIKey of ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is QQUFXKAQFPGZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-29-20(27)14-18-21(28)23-12-13-25(18)22(30)24-19(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,18H,2,12-14H2,1H3,(H,23,28)(H,24,26,30).
What are the key properties of ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 425.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-naphthalen-1-ylprop-2-enoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 3440240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).