2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide

C12H14N6O4S — CID 16962062

IUPAC2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nc(CC(N)=O)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O4S/c1-6-11(18(21)22)7(2)17(16-6)4-10(20)15-12-14-8(5-23-12)3-9(13)19/h5H,3-4H2,1-2H3,(H2,13,19)(H,14,15,20)
InChIKeyHKQQVJJOJUIQFB-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.53
Rot. Bonds6

About 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide

2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 16962062) has the molecular formula C12H14N6O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
PubChem CID16962062
Molecular FormulaC12H14N6O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Name2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nc(CC(N)=O)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O4S/c1-6-11(18(21)22)7(2)17(16-6)4-10(20)15-12-14-8(5-23-12)3-9(13)19/h5H,3-4H2,1-2H3,(H2,13,19)(H,14,15,20)
InChIKeyHKQQVJJOJUIQFB-UHFFFAOYSA-N
XLogP0.53
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
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
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 41163718
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 27831989
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521289
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951627
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277722
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)acetamide
CID 51258130
ethyl N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamate
CID 16883950

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide (CID 16962062) is 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide is Cc1nn(CC(=O)Nc2nc(CC(N)=O)cs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is HKQQVJJOJUIQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4S/c1-6-11(18(21)22)7(2)17(16-6)4-10(20)15-12-14-8(5-23-12)3-9(13)19/h5H,3-4H2,1-2H3,(H2,13,19)(H,14,15,20).
What are the key properties of 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide?
2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 338.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16962062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).