2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C22H22N4O5S2 — CID 38699951

IUPAC2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1csc(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H22N4O5S2/c27-22(14-18-16-32-21(23-18)13-17-5-2-1-3-6-17)24-9-11-25(12-10-24)33(30,31)20-8-4-7-19(15-20)26(28)29/h1-8,15-16H,9-14H2
InChIKeyUAYQASRXQQTTNG-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.72
Rot. Bonds7

About 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 38699951) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID38699951
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1csc(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H22N4O5S2/c27-22(14-18-16-32-21(23-18)13-17-5-2-1-3-6-17)24-9-11-25(12-10-24)33(30,31)20-8-4-7-19(15-20)26(28)29/h1-8,15-16H,9-14H2
InChIKeyUAYQASRXQQTTNG-UHFFFAOYSA-N
XLogP2.72
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.72
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-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 55648174
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55862525
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55669782
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55399983
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 38699951) is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(Cc1csc(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is UAYQASRXQQTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c27-22(14-18-16-32-21(23-18)13-17-5-2-1-3-6-17)24-9-11-25(12-10-24)33(30,31)20-8-4-7-19(15-20)26(28)29/h1-8,15-16H,9-14H2.
What are the key properties of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 486.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 38699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).