ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C41H50ClN5O4S — CID 134399715

About ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134399715) has the molecular formula C41H50ClN5O4S and a molecular weight of 744.40 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 134399715
• Molecular Formula: C41H50ClN5O4S
• Molecular Weight: 744.40 g/mol
• Exact Mass: 743.33
• IUPAC Name: ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CCN(C)C)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C41H50ClN5O4S/c1-8-50-40(48)37(51-41(3,4)5)34-25(2)21-32-38(35(34)26-9-12-29(42)13-10-26)52-39(43-32)28-11-14-33-31(22-28)36(44-47(33)20-19-45(6)7)27-15-17-46(18-16-27)30-23-49-24-30/h9-14,21-22,27,30,37H,8,15-20,23-24H2,1-7H3/t37-/m0/s1
• InChIKey: CHUFFKRBZMWFAF-QNGWXLTQSA-N
• XLogP: 8.50
• TPSA: 81.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.40
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134399715) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CCN(C)C)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is CHUFFKRBZMWFAF-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H50ClN5O4S/c1-8-50-40(48)37(51-41(3,4)5)34-25(2)21-32-38(35(34)26-9-12-29(42)13-10-26)52-39(43-32)28-11-14-33-31(22-28)36(44-47(33)20-19-45(6)7)27-15-17-46(18-16-27)30-23-49-24-30/h9-14,21-22,27,30,37H,8,15-20,23-24H2,1-7H3/t37-/m0/s1.

What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 744.40 g/mol, XLogP of 8.50, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[1-[2-(dimethylamino)ethyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134399715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).