N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide

C21H20N4O3S2 — CID 30868363

IUPACN-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-2-30(27,28)17-10-8-16(9-11-17)20(26)25(15-14-24-13-5-12-22-24)21-23-18-6-3-4-7-19(18)29-21/h3-13H,2,14-15H2,1H3
InChIKeyQJRMJVSVWRXJTE-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.63
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30868363) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30868363
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-2-30(27,28)17-10-8-16(9-11-17)20(26)25(15-14-24-13-5-12-22-24)21-23-18-6-3-4-7-19(18)29-21/h3-13H,2,14-15H2,1H3
InChIKeyQJRMJVSVWRXJTE-UHFFFAOYSA-N
XLogP3.63
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-butoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460212
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460366
N-(1,3-benzothiazol-2-yl)-2-ethyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide
CID 30460154
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-(1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 30868332
methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
CID 30461635
N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460139
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
CID 30460462
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
CID 41044817
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461626

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide (CID 30868363) is N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide is CCS(=O)(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is QJRMJVSVWRXJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-2-30(27,28)17-10-8-16(9-11-17)20(26)25(15-14-24-13-5-12-22-24)21-23-18-6-3-4-7-19(18)29-21/h3-13H,2,14-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 440.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30868363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).