1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine

C16H19N3O3S — CID 2838254

IUPAC1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C16H19N3O3S/c1-22-14-4-2-13(3-5-14)18-10-8-17(9-11-18)12-15-6-7-16(23-15)19(20)21/h2-7H,8-12H2,1H3
InChIKeyGPAITZYEKMURHZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.99
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine

1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine (PubChem CID 2838254) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
PubChem CID2838254
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESCOc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C16H19N3O3S/c1-22-14-4-2-13(3-5-14)18-10-8-17(9-11-18)12-15-6-7-16(23-15)19(20)21/h2-7H,8-12H2,1H3
InChIKeyGPAITZYEKMURHZ-UHFFFAOYSA-N
XLogP2.99
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine (CID 2838254) is 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine is COc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])s3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The InChIKey is GPAITZYEKMURHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-14-4-2-13(3-5-14)18-10-8-17(9-11-18)12-15-6-7-16(23-15)19(20)21/h2-7H,8-12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine has a molecular weight of 333.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 2838254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).