ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate

C17H20N4O3S2 — CID 7119251

IUPACethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C17H20N4O3S2/c1-2-24-17(23)21-10-8-20(9-11-21)14(22)12-25-16-18-15(19-26-16)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyUSGWPRCSADVDIE-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.60
Rot. Bonds5

About ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 7119251) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID7119251
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Nameethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C17H20N4O3S2/c1-2-24-17(23)21-10-8-20(9-11-21)14(22)12-25-16-18-15(19-26-16)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyUSGWPRCSADVDIE-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate (CID 7119251) is ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is USGWPRCSADVDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-2-24-17(23)21-10-8-20(9-11-21)14(22)12-25-16-18-15(19-26-16)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 7119251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).