N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

C23H24N4OS2 — CID 30462340

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C23H24N4OS2/c1-16-13-17(2)22-20(14-16)30-23(25-22)27(12-11-26-10-4-9-24-26)21(28)15-18-5-7-19(29-3)8-6-18/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeyCKTQGRXEPIPLEO-UHFFFAOYSA-N
MW436.61 g/mol
LogP5.11
Rot. Bonds7

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30462340) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30462340
Molecular FormulaC23H24N4OS2
Molecular Weight436.61 g/mol
Exact Mass436.14
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C23H24N4OS2/c1-16-13-17(2)22-20(14-16)30-23(25-22)27(12-11-26-10-4-9-24-26)21(28)15-18-5-7-19(29-3)8-6-18/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeyCKTQGRXEPIPLEO-UHFFFAOYSA-N
XLogP5.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462260
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462329
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462170
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319147
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
CID 30462105
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462070
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461770
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462246
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30868478

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30462340) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is CSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is CKTQGRXEPIPLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-16-13-17(2)22-20(14-16)30-23(25-22)27(12-11-26-10-4-9-24-26)21(28)15-18-5-7-19(29-3)8-6-18/h4-10,13-14H,11-12,15H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 436.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30462340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).