[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate

C18H17N3O4S — CID 56829114

IUPAC[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)CCN1
InChIInChI=1S/C18H17N3O4S/c22-15-11-21(10-9-19-15)16(23)12-25-18(24)14-7-4-8-20-17(14)26-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22)
InChIKeyTWJLYRIQHUCYQX-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.35
Rot. Bonds5

About [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 56829114) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID56829114
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)CCN1
InChIInChI=1S/C18H17N3O4S/c22-15-11-21(10-9-19-15)16(23)12-25-18(24)14-7-4-8-20-17(14)26-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22)
InChIKeyTWJLYRIQHUCYQX-UHFFFAOYSA-N
XLogP1.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432280
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400423
[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400404
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765128
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 16515027
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773
4-(2-bromopyridine-3-carbonyl)piperazin-2-one
CID 103753853
4-(2-pyridin-2-ylacetyl)piperazin-2-one
CID 62850564

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 56829114) is [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate is O=C1CN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)CCN1.
What is the InChIKey of [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is TWJLYRIQHUCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-15-11-21(10-9-19-15)16(23)12-25-18(24)14-7-4-8-20-17(14)26-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22).
What are the key properties of [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 56829114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).