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

C20H17ClN4OS2 — CID 30460617

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCSc1ccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C20H17ClN4OS2/c1-27-15-8-6-14(7-9-15)19(26)25(13-12-24-11-3-10-22-24)20-23-18-16(21)4-2-5-17(18)28-20/h2-11H,12-13H2,1H3
InChIKeyZULYBHSEXHVEFY-UHFFFAOYSA-N
MW428.97 g/mol
LogP5.22
Rot. Bonds6

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

N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30460617) has the molecular formula C20H17ClN4OS2 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30460617
Molecular FormulaC20H17ClN4OS2
Molecular Weight428.97 g/mol
Exact Mass428.05
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCSc1ccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C20H17ClN4OS2/c1-27-15-8-6-14(7-9-15)19(26)25(13-12-24-11-3-10-22-24)20-23-18-16(21)4-2-5-17(18)28-20/h2-11H,12-13H2,1H3
InChIKeyZULYBHSEXHVEFY-UHFFFAOYSA-N
XLogP5.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460913
N-(4-chloro-1,3-benzothiazol-2-yl)-4-pentoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460774
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460845
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)cyclopropanecarboxamide
CID 30868374
4-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462527
3-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462519
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462535
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (CID 30460617) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is CSc1ccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is ZULYBHSEXHVEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS2/c1-27-15-8-6-14(7-9-15)19(26)25(13-12-24-11-3-10-22-24)20-23-18-16(21)4-2-5-17(18)28-20/h2-11H,12-13H2,1H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 428.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30460617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).