2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone

C19H21N3O5S — CID 46464795

IUPAC2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c1
InChIInChI=1S/C19H21N3O5S/c1-13-3-4-14(2)15(11-13)27-12-17(23)20-7-9-21(10-8-20)19(24)16-5-6-18(28-16)22(25)26/h3-6,11H,7-10,12H2,1-2H3
InChIKeyBOFSNMZJYDFMGG-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.64
Rot. Bonds5

About 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 46464795) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID46464795
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c1
InChIInChI=1S/C19H21N3O5S/c1-13-3-4-14(2)15(11-13)27-12-17(23)20-7-9-21(10-8-20)19(24)16-5-6-18(28-16)22(25)26/h3-6,11H,7-10,12H2,1-2H3
InChIKeyBOFSNMZJYDFMGG-UHFFFAOYSA-N
XLogP2.64
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46464755
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 46464795) is 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is BOFSNMZJYDFMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13-3-4-14(2)15(11-13)27-12-17(23)20-7-9-21(10-8-20)19(24)16-5-6-18(28-16)22(25)26/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 403.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46464795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).