(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H18BrN3O3S — CID 2970245

IUPAC(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br
InChIInChI=1S/C17H18BrN3O3S/c1-2-15-14(18)11-16(25-15)17(22)20-9-7-19(8-10-20)12-3-5-13(6-4-12)21(23)24/h3-6,11H,2,7-10H2,1H3
InChIKeyXNWRQLIBHWLUQE-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.94
Rot. Bonds4

About (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2970245) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2970245
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br
InChIInChI=1S/C17H18BrN3O3S/c1-2-15-14(18)11-16(25-15)17(22)20-9-7-19(8-10-20)12-3-5-13(6-4-12)21(23)24/h3-6,11H,2,7-10H2,1H3
InChIKeyXNWRQLIBHWLUQE-UHFFFAOYSA-N
XLogP3.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 60550689
[4-(4-bromo-5-ethylthiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 17173282
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
8-methyl-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]thieno[3,2-c]chromen-4-one
CID 46256198
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2970245) is (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CCc1sc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br.
What is the InChIKey of (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is XNWRQLIBHWLUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-2-15-14(18)11-16(25-15)17(22)20-9-7-19(8-10-20)12-3-5-13(6-4-12)21(23)24/h3-6,11H,2,7-10H2,1H3.
What are the key properties of (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 424.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2970245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).