2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C24H23N3O2S — CID 40700444

IUPAC2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C24H23N3O2S/c1-3-29-20-11-9-18(10-12-20)14-22(28)27(16-19-7-5-13-25-15-19)24-26-23-17(2)6-4-8-21(23)30-24/h4-13,15H,3,14,16H2,1-2H3
InChIKeyOYOLRBFNGNOZDF-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.17
Rot. Bonds7

About 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 40700444) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID40700444
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C24H23N3O2S/c1-3-29-20-11-9-18(10-12-20)14-22(28)27(16-19-7-5-13-25-15-19)24-26-23-17(2)6-4-8-21(23)30-24/h4-13,15H,3,14,16H2,1-2H3
InChIKeyOYOLRBFNGNOZDF-UHFFFAOYSA-N
XLogP5.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827
N-(4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967103
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967151
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
3,4-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508208
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983299
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 16939256
2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318829
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43967422
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967313
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 40700444) is 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is OYOLRBFNGNOZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-3-29-20-11-9-18(10-12-20)14-22(28)27(16-19-7-5-13-25-15-19)24-26-23-17(2)6-4-8-21(23)30-24/h4-13,15H,3,14,16H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 417.53 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 40700444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).