N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide

C21H20N4OS2 — CID 30460361

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccc(SCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4OS2/c1-16-7-9-17(10-8-16)27-15-20(26)25(14-13-24-12-4-11-22-24)21-23-18-5-2-3-6-19(18)28-21/h2-12H,13-15H2,1H3
InChIKeyGZRTURZYKHHQKM-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.63
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30460361) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30460361
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccc(SCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4OS2/c1-16-7-9-17(10-8-16)27-15-20(26)25(14-13-24-12-4-11-22-24)21-23-18-5-2-3-6-19(18)28-21/h2-12H,13-15H2,1H3
InChIKeyGZRTURZYKHHQKM-UHFFFAOYSA-N
XLogP4.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460366
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460175
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
N-(1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 30868332
2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
CID 7576992
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461770
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-ethyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide
CID 30460154

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide (CID 30460361) is N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide is Cc1ccc(SCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is GZRTURZYKHHQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-16-7-9-17(10-8-16)27-15-20(26)25(14-13-24-12-4-11-22-24)21-23-18-5-2-3-6-19(18)28-21/h2-12H,13-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 408.55 g/mol, XLogP of 4.63, 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-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30460361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).