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

C15H15N3O3S — CID 2838660

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H15N3O3S/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h1-6,11H,7-10H2
InChIKeyKOJUOAVWEJJSFQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.62
Rot. Bonds3

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

[4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2838660) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2838660
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H15N3O3S/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h1-6,11H,7-10H2
InChIKeyKOJUOAVWEJJSFQ-UHFFFAOYSA-N
XLogP2.62
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.62
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

N-(4-nitrophenyl)-2-(thiophen-2-yl)acetamide
CID 2970898
Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
Piperazine, 1-phenyl-4-(2-thenoyl)-
CID 259478
[4-(3-Chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 2443218
(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-(4-nitrophenyl)-3-(2-thienyl)acrylamide
CID 5736923
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 610572
{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
[4-(4-Phenylpiperazin-1-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 660306
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 2838660) is [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KOJUOAVWEJJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h1-6,11H,7-10H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 317.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2838660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).