1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine

C20H20N4O2S — CID 120910482

IUPAC1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCNCC3c3ccncc3)s2)cc1
InChIInChI=1S/C20H20N4O2S/c25-24(26)17-3-1-16(2-4-17)20-6-5-18(27-20)14-23-12-11-22-13-19(23)15-7-9-21-10-8-15/h1-10,19,22H,11-14H2
InChIKeyVDURWAISMCIVKH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.86
Rot. Bonds5

About 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine

1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine (PubChem CID 120910482) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
PubChem CID120910482
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CN3CCNCC3c3ccncc3)s2)cc1
InChIInChI=1S/C20H20N4O2S/c25-24(26)17-3-1-16(2-4-17)20-6-5-18(27-20)14-23-12-11-22-13-19(23)15-7-9-21-10-8-15/h1-10,19,22H,11-14H2
InChIKeyVDURWAISMCIVKH-UHFFFAOYSA-N
XLogP3.86
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
CID 120910478
1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
CID 120910428
1-[(5-bromothiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910009
1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine
CID 120910824
2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
CID 91207736
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
CID 90948577
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[(4-bromothiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910228
1-[(4-phenylthiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine
CID 120909954
2-cyclopentyl-5-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120909919

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine?
The IUPAC name of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine (CID 120910482) is 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine is O=[N+]([O-])c1ccc(-c2ccc(CN3CCNCC3c3ccncc3)s2)cc1.
What is the InChIKey of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine?
The InChIKey is VDURWAISMCIVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-24(26)17-3-1-16(2-4-17)20-6-5-18(27-20)14-23-12-11-22-13-19(23)15-7-9-21-10-8-15/h1-10,19,22H,11-14H2.
What are the key properties of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine?
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine has a molecular weight of 380.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine is sourced from PubChem (CID 120910482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).