[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

C21H20N4O5S2 — CID 27775312

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2cccs2)n1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20N4O5S2/c26-19(13-30-20(27)12-15-14-32-21(22-15)18-2-1-11-31-18)24-9-7-23(8-10-24)16-3-5-17(6-4-16)25(28)29/h1-6,11,14H,7-10,12-13H2
InChIKeyJKBHHUAOGPZFII-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.21
Rot. Bonds7

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 27775312) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID27775312
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2cccs2)n1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20N4O5S2/c26-19(13-30-20(27)12-15-14-32-21(22-15)18-2-1-11-31-18)24-9-7-23(8-10-24)16-3-5-17(6-4-16)25(28)29/h1-6,11,14H,7-10,12-13H2
InChIKeyJKBHHUAOGPZFII-UHFFFAOYSA-N
XLogP3.21
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16557193
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774937
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 39348799
3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 24514739
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 16562777
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46818167
(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 134014127
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 8505297
pyridin-2-ylmethyl 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 43021631

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (CID 27775312) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is O=C(Cc1csc(-c2cccs2)n1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is JKBHHUAOGPZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c26-19(13-30-20(27)12-15-14-32-21(22-15)18-2-1-11-31-18)24-9-7-23(8-10-24)16-3-5-17(6-4-16)25(28)29/h1-6,11,14H,7-10,12-13H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 472.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 27775312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).