2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C25H25N3OS — CID 41318829

IUPAC2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(C)cc3C)nc12
InChIInChI=1S/C25H25N3OS/c1-4-20-8-5-9-22-24(20)27-25(30-22)28(16-19-7-6-12-26-15-19)23(29)14-21-11-10-17(2)13-18(21)3/h5-13,15H,4,14,16H2,1-3H3
InChIKeyKGFCJGHZRFBHLA-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.65
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41318829) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41318829
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(C)cc3C)nc12
InChIInChI=1S/C25H25N3OS/c1-4-20-8-5-9-22-24(20)27-25(30-22)28(16-19-7-6-12-26-15-19)23(29)14-21-11-10-17(2)13-18(21)3/h5-13,15H,4,14,16H2,1-3H3
InChIKeyKGFCJGHZRFBHLA-UHFFFAOYSA-N
XLogP5.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318873
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318848
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879649
2-(2,5-dimethylphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41342783
2-(2,5-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41342782
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 40982885
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967247
2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40700444
N-benzyl-2-(2,4-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41110131
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16821548

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 41318829) is 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is CCc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(C)cc3C)nc12.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KGFCJGHZRFBHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-4-20-8-5-9-22-24(20)27-25(30-22)28(16-19-7-6-12-26-15-19)23(29)14-21-11-10-17(2)13-18(21)3/h5-13,15H,4,14,16H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 415.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41318829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).