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

C16H17N3O3S — CID 2904576

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H17N3O3S/c20-16(12-15-2-1-11-23-15)18-9-7-17(8-10-18)13-3-5-14(6-4-13)19(21)22/h1-6,11H,7-10,12H2
InChIKeyNNOOCVHLWVYJFW-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.55
Rot. Bonds4

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

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 2904576) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID2904576
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H17N3O3S/c20-16(12-15-2-1-11-23-15)18-9-7-17(8-10-18)13-3-5-14(6-4-13)19(21)22/h1-6,11H,7-10,12H2
InChIKeyNNOOCVHLWVYJFW-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone (CID 2904576) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is NNOOCVHLWVYJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(12-15-2-1-11-23-15)18-9-7-17(8-10-18)13-3-5-14(6-4-13)19(21)22/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 331.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 2904576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).