[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C20H24N4O7S — CID 4567422

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24N4O7S/c1-13-4-7-22(8-5-13)15-3-2-14(10-16(15)24(29)30)19(27)31-11-17(25)21-6-9-23-18(26)12-32-20(23)28/h2-3,10,13H,4-9,11-12H2,1H3,(H,21,25)
InChIKeyYDUPKGRLPHJJDP-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.80
Rot. Bonds8

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4567422) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID4567422
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24N4O7S/c1-13-4-7-22(8-5-13)15-3-2-14(10-16(15)24(29)30)19(27)31-11-17(25)21-6-9-23-18(26)12-32-20(23)28/h2-3,10,13H,4-9,11-12H2,1H3,(H,21,25)
InChIKeyYDUPKGRLPHJJDP-UHFFFAOYSA-N
XLogP1.80
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4830777
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407843
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407742
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5239138
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5007783

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 4567422) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is YDUPKGRLPHJJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-13-4-7-22(8-5-13)15-3-2-14(10-16(15)24(29)30)19(27)31-11-17(25)21-6-9-23-18(26)12-32-20(23)28/h2-3,10,13H,4-9,11-12H2,1H3,(H,21,25).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 464.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4567422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).