2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

C16H22N6O3S — CID 30135143

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nc(CN3CCCCC3)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O3S/c1-11-15(22(24)25)12(2)21(19-11)9-14(23)18-16-17-13(10-26-16)8-20-6-4-3-5-7-20/h10H,3-9H2,1-2H3,(H,17,18,23)
InChIKeyAUQJJLJKGHIOEA-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.49
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 30135143) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID30135143
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nc(CN3CCCCC3)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O3S/c1-11-15(22(24)25)12(2)21(19-11)9-14(23)18-16-17-13(10-26-16)8-20-6-4-3-5-7-20/h10H,3-9H2,1-2H3,(H,17,18,23)
InChIKeyAUQJJLJKGHIOEA-UHFFFAOYSA-N
XLogP2.49
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide (CID 30135143) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide is Cc1nn(CC(=O)Nc2nc(CN3CCCCC3)cs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is AUQJJLJKGHIOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-11-15(22(24)25)12(2)21(19-11)9-14(23)18-16-17-13(10-26-16)8-20-6-4-3-5-7-20/h10H,3-9H2,1-2H3,(H,17,18,23).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 378.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 30135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).