N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

C22H21ClN4OS — CID 30460934

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1C
InChIInChI=1S/C22H21ClN4OS/c1-15-7-8-17(13-16(15)2)14-20(28)27(12-11-26-10-4-9-24-26)22-25-21-18(23)5-3-6-19(21)29-22/h3-10,13H,11-12,14H2,1-2H3
InChIKeyIYIVLECTXPIWRH-UHFFFAOYSA-N
MW424.96 g/mol
LogP5.04
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30460934) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30460934
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1C
InChIInChI=1S/C22H21ClN4OS/c1-15-7-8-17(13-16(15)2)14-20(28)27(12-11-26-10-4-9-24-26)22-25-21-18(23)5-3-6-19(21)29-22/h3-10,13H,11-12,14H2,1-2H3
InChIKeyIYIVLECTXPIWRH-UHFFFAOYSA-N
XLogP5.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462356
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)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 44931607
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)cyclopropanecarboxamide
CID 30868374
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462260
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460617
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927476
N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460845
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462662
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
N-(4-chloro-1,3-benzothiazol-2-yl)-4-pentoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460774

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30460934) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1C.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is IYIVLECTXPIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-15-7-8-17(13-16(15)2)14-20(28)27(12-11-26-10-4-9-24-26)22-25-21-18(23)5-3-6-19(21)29-22/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 424.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30460934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).