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

C19H18N4O3S2 — CID 26782988

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H18N4O3S2/c24-18(11-15-13-28-19(20-15)14-5-10-27-12-14)22-8-6-21(7-9-22)16-3-1-2-4-17(16)23(25)26/h1-5,10,12-13H,6-9,11H2
InChIKeyCZDVGQJAPYALEJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.67
Rot. Bonds5

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

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 26782988) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID26782988
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H18N4O3S2/c24-18(11-15-13-28-19(20-15)14-5-10-27-12-14)22-8-6-21(7-9-22)16-3-1-2-4-17(16)23(25)26/h1-5,10,12-13H,6-9,11H2
InChIKeyCZDVGQJAPYALEJ-UHFFFAOYSA-N
XLogP3.67
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 31235679
(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129682
2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456166
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
2-(5-amino-2-pyridinyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 120617310
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 46470794
1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 37160835
1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
CID 62047463
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
N-cyclopropyl-2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 17444952
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16557193

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 26782988) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is CZDVGQJAPYALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c24-18(11-15-13-28-19(20-15)14-5-10-27-12-14)22-8-6-21(7-9-22)16-3-1-2-4-17(16)23(25)26/h1-5,10,12-13H,6-9,11H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 414.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 26782988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).