N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C20H17N5O3S — CID 19521216

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)Cn4nc([N+](=O)[O-])cc4C)cc3)sc2c1
InChIInChI=1S/C20H17N5O3S/c1-12-3-8-16-17(9-12)29-20(22-16)14-4-6-15(7-5-14)21-19(26)11-24-13(2)10-18(23-24)25(27)28/h3-10H,11H2,1-2H3,(H,21,26)
InChIKeyAZHIGAAHIAXUCO-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.32
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19521216) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19521216
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)Cn4nc([N+](=O)[O-])cc4C)cc3)sc2c1
InChIInChI=1S/C20H17N5O3S/c1-12-3-8-16-17(9-12)29-20(22-16)14-4-6-15(7-5-14)21-19(26)11-24-13(2)10-18(23-24)25(27)28/h3-10H,11H2,1-2H3,(H,21,26)
InChIKeyAZHIGAAHIAXUCO-UHFFFAOYSA-N
XLogP4.32
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.32
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

2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19526021
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 121051625
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 40910461
2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
CID 2412130

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19521216) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1ccc2nc(-c3ccc(NC(=O)Cn4nc([N+](=O)[O-])cc4C)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is AZHIGAAHIAXUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-12-3-8-16-17(9-12)29-20(22-16)14-4-6-15(7-5-14)21-19(26)11-24-13(2)10-18(23-24)25(27)28/h3-10H,11H2,1-2H3,(H,21,26).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 407.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).