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

C16H17N3O3S — CID 878465

IUPAC[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17N3O3S/c20-16(15-6-3-11-23-15)18-9-7-17(8-10-18)12-13-4-1-2-5-14(13)19(21)22/h1-6,11H,7-10,12H2
InChIKeySCSVRNHOICUGEX-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds4

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

[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 878465) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID878465
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17N3O3S/c20-16(15-6-3-11-23-15)18-9-7-17(8-10-18)12-13-4-1-2-5-14(13)19(21)22/h1-6,11H,7-10,12H2
InChIKeySCSVRNHOICUGEX-UHFFFAOYSA-N
XLogP2.61
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Thiofuranylfentanyl
CID 137700027
Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
(3,4-dihydroisoquinolin-2(1H)-yl)(5-nitrothiophen-2-yl)methanone
CID 763564
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
[4-(2,4-Dimethyl-phenyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 969684
1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid (2-ethyl-phenyl)-amide
CID 1075536
Indolin-1-yl(5-nitrothiophen-2-yl)methanone
CID 4609811
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 724147
(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
N-{1-[(3-nitrophenyl)methylene]-2-oxo-2-piperidylethyl}-2-thienylcarboxamide
CID 1115889
N-(1-benzylpiperidin-4-yl)-N-phenylthiophene-2-carboxamide
CID 42853214
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960

Frequently Asked Questions

What is the IUPAC name of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 878465) is [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SCSVRNHOICUGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(15-6-3-11-23-15)18-9-7-17(8-10-18)12-13-4-1-2-5-14(13)19(21)22/h1-6,11H,7-10,12H2.
What are the key properties of [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 331.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 878465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).