N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

C20H19N5O3S — CID 30364097

IUPACN-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C20H19N5O3S/c26-20(21-15-3-5-16(6-4-15)25(27)28)14-9-11-24(12-10-14)19-8-7-17(22-23-19)18-2-1-13-29-18/h1-8,13-14H,9-12H2,(H,21,26)
InChIKeyPIPVQZFGKPHMFT-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.97
Rot. Bonds5

About N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 30364097) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID30364097
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C20H19N5O3S/c26-20(21-15-3-5-16(6-4-15)25(27)28)14-9-11-24(12-10-14)19-8-7-17(22-23-19)18-2-1-13-29-18/h1-8,13-14H,9-12H2,(H,21,26)
InChIKeyPIPVQZFGKPHMFT-UHFFFAOYSA-N
XLogP3.97
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3,5-dimethylphenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947260
N-(3-chlorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947206
N-[4-(2-acetamidoethoxy)phenyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 121071786
N-(2,3-dimethylphenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947220
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30364184
N-(4-methyl-2-pyridinyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947252
N-(2,5-dichlorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30364155
N-(4,6-dihydrothieno[3,4-c][1,2]oxazol-3-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 121071795
N-[(4-chlorophenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947209
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071432
N-[(3-methylphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947338

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 30364097) is N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1.
What is the InChIKey of N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is PIPVQZFGKPHMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-20(21-15-3-5-16(6-4-15)25(27)28)14-9-11-24(12-10-14)19-8-7-17(22-23-19)18-2-1-13-29-18/h1-8,13-14H,9-12H2,(H,21,26).
What are the key properties of N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 30364097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).