[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H20N4O3S — CID 2960766

IUPAC[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCNc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3S/c1-2-18-14-12-13(5-6-15(14)21(23)24)19-7-9-20(10-8-19)17(22)16-4-3-11-25-16/h3-6,11-12,18H,2,7-10H2,1H3
InChIKeyJHMRNFMPRPPTNZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.05
Rot. Bonds5

About [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2960766) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2960766
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCNc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3S/c1-2-18-14-12-13(5-6-15(14)21(23)24)19-7-9-20(10-8-19)17(22)16-4-3-11-25-16/h3-6,11-12,18H,2,7-10H2,1H3
InChIKeyJHMRNFMPRPPTNZ-UHFFFAOYSA-N
XLogP3.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
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

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
{4-[4-(2-Thienylcarbonyl)piperazin-1-yl]phenyl}amine
CID 1154358
4-[4-Fluoro-5-(4-methylpiperidyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2881247
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994
N-(2,4-di-4-morpholinylphenyl)-2-thiophenecarboxamide
CID 2204063
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 2904576
[4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2915839
N-[4-(3-methyl-1-piperidinyl)-3-nitrophenyl]-2-thiophenecarboxamide
CID 2949298
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-2-thiophenecarboxamide
CID 2966065
N-[5-(dimethylamino)-2-[morpholin-4-yl-(4-nitroanilino)phosphoryl]phenyl]thiophene-2-carboxamide
CID 4425002
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 44526216
N-[2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 1248546

Frequently Asked Questions

What is the IUPAC name of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 2960766) is [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is CCNc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JHMRNFMPRPPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-18-14-12-13(5-6-15(14)21(23)24)19-7-9-20(10-8-19)17(22)16-4-3-11-25-16/h3-6,11-12,18H,2,7-10H2,1H3.
What are the key properties of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 360.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2960766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).