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

C16H17N3O3S — CID 764872

IUPAC[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H17N3O3S/c20-16(15-5-2-10-23-15)18-8-6-17(7-9-18)12-13-3-1-4-14(11-13)19(21)22/h1-5,10-11H,6-9,12H2
InChIKeyRFBYKNLZAYHRTD-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds4

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

[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 764872) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID764872
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H17N3O3S/c20-16(15-5-2-10-23-15)18-8-6-17(7-9-18)12-13-3-1-4-14(11-13)19(21)22/h1-5,10-11H,6-9,12H2
InChIKeyRFBYKNLZAYHRTD-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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Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 764872) is [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RFBYKNLZAYHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(15-5-2-10-23-15)18-8-6-17(7-9-18)12-13-3-1-4-14(11-13)19(21)22/h1-5,10-11H,6-9,12H2.
What are the key properties of [4-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(3-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-[(3-nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 764872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).