2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

C13H18N8O3S — CID 133455449

IUPAC2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nn(C)c(N2CCN(CC(=O)Nc3nncs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N8O3S/c1-9-11(21(23)24)12(18(2)17-9)20-5-3-19(4-6-20)7-10(22)15-13-16-14-8-25-13/h8H,3-7H2,1-2H3,(H,15,16,22)
InChIKeyYMYYGHUXZJBOCD-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.25
Rot. Bonds5

About 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 133455449) has the molecular formula C13H18N8O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID133455449
Molecular FormulaC13H18N8O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nn(C)c(N2CCN(CC(=O)Nc3nncs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N8O3S/c1-9-11(21(23)24)12(18(2)17-9)20-5-3-19(4-6-20)7-10(22)15-13-16-14-8-25-13/h8H,3-7H2,1-2H3,(H,15,16,22)
InChIKeyYMYYGHUXZJBOCD-UHFFFAOYSA-N
XLogP0.25
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455565
2-[4-(5-bromo-2-nitrophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455498
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
2-(4-methylsulfonylpiperazin-1-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 22200280
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17375351
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
2-[4-(5-methylquinazolin-4-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455500
2-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455494
2-[4-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455507
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 133440523
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 95294975

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 133455449) is 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is Cc1nn(C)c(N2CCN(CC(=O)Nc3nncs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is YMYYGHUXZJBOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O3S/c1-9-11(21(23)24)12(18(2)17-9)20-5-3-19(4-6-20)7-10(22)15-13-16-14-8-25-13/h8H,3-7H2,1-2H3,(H,15,16,22).
What are the key properties of 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 366.41 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 133455449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).