N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

C51H53N5O6S2 — CID 153359517

About N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 153359517) has the molecular formula C51H53N5O6S2 and a molecular weight of 896.15 g/mol. Its IUPAC name is N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 153359517
• Molecular Formula: C51H53N5O6S2
• Molecular Weight: 896.15 g/mol
• Exact Mass: 895.34
• IUPAC Name: N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC1(C)Cc2cccc(OCC(=O)N(Cc3ccccc3)c3nc4c(s3)CC(CC3(C)Cc5cccc(OCC(=O)N(Cc6ccccn6)c6nc7c(s6)CCCC7)c5O3)CC4)c2O1
• InChI: InChI=1S/C51H53N5O6S2/c1-50(2)27-35-15-11-19-40(46(35)61-50)59-31-44(57)55(29-33-13-5-4-6-14-33)48-54-39-23-22-34(25-43(39)64-48)26-51(3)28-36-16-12-20-41(47(36)62-51)60-32-45(58)56(30-37-17-9-10-24-52-37)49-53-38-18-7-8-21-42(38)63-49/h4-6,9-17,19-20,24,34H,7-8,18,21-23,25-32H2,1-3H3
• InChIKey: YDPCVUODYCRMSL-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 116.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.15
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (CID 153359517) is N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is CC1(C)Cc2cccc(OCC(=O)N(Cc3ccccc3)c3nc4c(s3)CC(CC3(C)Cc5cccc(OCC(=O)N(Cc6ccccn6)c6nc7c(s6)CCCC7)c5O3)CC4)c2O1.

What is the InChIKey of N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is YDPCVUODYCRMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N5O6S2/c1-50(2)27-35-15-11-19-40(46(35)61-50)59-31-44(57)55(29-33-13-5-4-6-14-33)48-54-39-23-22-34(25-43(39)64-48)26-51(3)28-36-16-12-20-41(47(36)62-51)60-32-45(58)56(30-37-17-9-10-24-52-37)49-53-38-18-7-8-21-42(38)63-49/h4-6,9-17,19-20,24,34H,7-8,18,21-23,25-32H2,1-3H3.

What are the key properties of N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?

N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 896.15 g/mol, XLogP of 9.70, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-[[2-methyl-7-[2-oxo-2-[pyridin-2-ylmethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethoxy]-3H-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 153359517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).