1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C17H22N6O4S — CID 55951627

IUPAC1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)n1
InChIInChI=1S/C17H22N6O4S/c1-10-9-28-17(18-10)19-16(25)13-4-6-21(7-5-13)14(24)8-22-12(3)15(23(26)27)11(2)20-22/h9,13H,4-8H2,1-3H3,(H,18,19,25)
InChIKeyZNBFLACVCWMOAA-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55951627) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55951627
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)n1
InChIInChI=1S/C17H22N6O4S/c1-10-9-28-17(18-10)19-16(25)13-4-6-21(7-5-13)14(24)8-22-12(3)15(23(26)27)11(2)20-22/h9,13H,4-8H2,1-3H3,(H,18,19,25)
InChIKeyZNBFLACVCWMOAA-UHFFFAOYSA-N
XLogP2.05
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 22585966
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
CID 47067553
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951258
N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 55931385
ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 18207453
2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 16962062
4-N-methyl-1-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 47194180
1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857531
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 9395553
1-[2-[(3,5-difluorobenzoyl)amino]acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 56581809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55951627) is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)n1.
What is the InChIKey of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is ZNBFLACVCWMOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-10-9-28-17(18-10)19-16(25)13-4-6-21(7-5-13)14(24)8-22-12(3)15(23(26)27)11(2)20-22/h9,13H,4-8H2,1-3H3,(H,18,19,25).
What are the key properties of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55951627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).