N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide

C21H20N4O2S — CID 30868344

IUPACN-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccccc1OCC(=O)N(CCn1cccn1)c1nc2ccccc2s1
InChIInChI=1S/C21H20N4O2S/c1-16-7-2-4-9-18(16)27-15-20(26)25(14-13-24-12-6-11-22-24)21-23-17-8-3-5-10-19(17)28-21/h2-12H,13-15H2,1H3
InChIKeyGXLWGMCIRUQJGX-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.91
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30868344) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30868344
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccccc1OCC(=O)N(CCn1cccn1)c1nc2ccccc2s1
InChIInChI=1S/C21H20N4O2S/c1-16-7-2-4-9-18(16)27-15-20(26)25(14-13-24-12-6-11-22-24)21-23-17-8-3-5-10-19(17)28-21/h2-12H,13-15H2,1H3
InChIKeyGXLWGMCIRUQJGX-UHFFFAOYSA-N
XLogP3.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30868344) is N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1ccccc1OCC(=O)N(CCn1cccn1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is GXLWGMCIRUQJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-16-7-2-4-9-18(16)27-15-20(26)25(14-13-24-12-6-11-22-24)21-23-17-8-3-5-10-19(17)28-21/h2-12H,13-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30868344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).