2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide

C44H36N6O6S2 — CID 153359733

IUPAC2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)Nc3nc4c(C#N)cc(CC5(C)Cc6cccc(OCC(=O)Nc7nc8c(-c9ccncc9)cccc8s7)c6O5)cc4s3)c2O1
InChIInChI=1S/C44H36N6O6S2/c1-43(2)20-27-7-4-10-31(39(27)55-43)53-23-35(51)47-41-49-37-29(22-45)17-25(18-34(37)58-41)19-44(3)21-28-8-5-11-32(40(28)56-44)54-24-36(52)48-42-50-38-30(9-6-12-33(38)57-42)26-13-15-46-16-14-26/h4-18H,19-21,23-24H2,1-3H3,(H,47,49,51)(H,48,50,52)
InChIKeyYBYNBLLZMADYFH-UHFFFAOYSA-N
MW808.94 g/mol
LogP8.52
Rot. Bonds11

About 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide

2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 153359733) has the molecular formula C44H36N6O6S2 and a molecular weight of 808.94 g/mol. Its IUPAC name is 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide
PubChem CID153359733
Molecular FormulaC44H36N6O6S2
Molecular Weight808.94 g/mol
Exact Mass808.21
IUPAC Name2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)Nc3nc4c(C#N)cc(CC5(C)Cc6cccc(OCC(=O)Nc7nc8c(-c9ccncc9)cccc8s7)c6O5)cc4s3)c2O1
InChIInChI=1S/C44H36N6O6S2/c1-43(2)20-27-7-4-10-31(39(27)55-43)53-23-35(51)47-41-49-37-29(22-45)17-25(18-34(37)58-41)19-44(3)21-28-8-5-11-32(40(28)56-44)54-24-36(52)48-42-50-38-30(9-6-12-33(38)57-42)26-13-15-46-16-14-26/h4-18H,19-21,23-24H2,1-3H3,(H,47,49,51)(H,48,50,52)
InChIKeyYBYNBLLZMADYFH-UHFFFAOYSA-N
XLogP8.52
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide (CID 153359733) is 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide is CC1(C)Cc2cccc(OCC(=O)Nc3nc4c(C#N)cc(CC5(C)Cc6cccc(OCC(=O)Nc7nc8c(-c9ccncc9)cccc8s7)c6O5)cc4s3)c2O1.
What is the InChIKey of 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YBYNBLLZMADYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O6S2/c1-43(2)20-27-7-4-10-31(39(27)55-43)53-23-35(51)47-41-49-37-29(22-45)17-25(18-34(37)58-41)19-44(3)21-28-8-5-11-32(40(28)56-44)54-24-36(52)48-42-50-38-30(9-6-12-33(38)57-42)26-13-15-46-16-14-26/h4-18H,19-21,23-24H2,1-3H3,(H,47,49,51)(H,48,50,52).
What are the key properties of 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide?
2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 808.94 g/mol, XLogP of 8.52, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-cyano-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]oxy]-N-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 153359733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).