N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide

C24H23N3OS2 — CID 41126530

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCSc1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C24H23N3OS2/c1-16-7-12-21-23(17(16)2)26-24(30-21)27(15-19-6-4-5-13-25-19)22(28)14-18-8-10-20(29-3)11-9-18/h4-13H,14-15H2,1-3H3
InChIKeyUGLXQKPOMUBOAV-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.81
Rot. Bonds6

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41126530) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41126530
Molecular FormulaC24H23N3OS2
Molecular Weight433.60 g/mol
Exact Mass433.13
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCSc1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C24H23N3OS2/c1-16-7-12-21-23(17(16)2)26-24(30-21)27(15-19-6-4-5-13-25-19)22(28)14-18-8-10-20(29-3)11-9-18/h4-13H,14-15H2,1-3H3
InChIKeyUGLXQKPOMUBOAV-UHFFFAOYSA-N
XLogP5.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 41126530) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide is CSc1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is UGLXQKPOMUBOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-16-7-12-21-23(17(16)2)26-24(30-21)27(15-19-6-4-5-13-25-19)22(28)14-18-8-10-20(29-3)11-9-18/h4-13H,14-15H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 433.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41126530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).