[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C20H17N5O5S — CID 133409452

IUPAC[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H17N5O5S/c26-20(16-7-9-18(31-16)25(29)30)23-12-10-22(11-13-23)17-8-6-15(24(27)28)19(21-17)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyUFIWRWNQQWWJCZ-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.59
Rot. Bonds5

About [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 133409452) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID133409452
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H17N5O5S/c26-20(16-7-9-18(31-16)25(29)30)23-12-10-22(11-13-23)17-8-6-15(24(27)28)19(21-17)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyUFIWRWNQQWWJCZ-UHFFFAOYSA-N
XLogP3.59
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583
N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456067
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 133409312
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 133408645
(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 17393436

Frequently Asked Questions

What is the IUPAC name of [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 133409452) is [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is UFIWRWNQQWWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c26-20(16-7-9-18(31-16)25(29)30)23-12-10-22(11-13-23)17-8-6-15(24(27)28)19(21-17)14-4-2-1-3-5-14/h1-9H,10-13H2.
What are the key properties of [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 439.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 133409452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).