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

C21H20N4O2S — CID 30460175

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1cccc(OCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N4O2S/c1-16-6-4-7-17(14-16)27-15-20(26)25(13-12-24-11-5-10-22-24)21-23-18-8-2-3-9-19(18)28-21/h2-11,14H,12-13,15H2,1H3
InChIKeyDKJVCVSUIQBTBG-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.91
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30460175) 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-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30460175
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1cccc(OCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N4O2S/c1-16-6-4-7-17(14-16)27-15-20(26)25(13-12-24-11-5-10-22-24)21-23-18-8-2-3-9-19(18)28-21/h2-11,14H,12-13,15H2,1H3
InChIKeyDKJVCVSUIQBTBG-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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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461579
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462429
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462508
N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967171
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462170
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
N-(1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 30868332
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961435
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460366
N-(1,3-benzothiazol-2-yl)-4-butoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460212
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30460175) is N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1cccc(OCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is DKJVCVSUIQBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-16-6-4-7-17(14-16)27-15-20(26)25(13-12-24-11-5-10-22-24)21-23-18-8-2-3-9-19(18)28-21/h2-11,14H,12-13,15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3-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-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30460175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).