tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

C43H52ClN5O5S — CID 134463953

About tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 134463953) has the molecular formula C43H52ClN5O5S and a molecular weight of 786.44 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 134463953
• Molecular Formula: C43H52ClN5O5S
• Molecular Weight: 786.44 g/mol
• Exact Mass: 785.34
• IUPAC Name: tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4n[nH]c(C5CCN(C6CCN(C(=O)OC(C)(C)C)C6)CC5)c4c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C43H52ClN5O5S/c1-9-52-40(50)37(53-42(3,4)5)34-25(2)22-33-38(35(34)26-10-13-29(44)14-11-26)55-39(45-33)28-12-15-32-31(23-28)36(47-46-32)27-16-19-48(20-17-27)30-18-21-49(24-30)41(51)54-43(6,7)8/h10-15,22-23,27,30,37H,9,16-21,24H2,1-8H3,(H,46,47)/t30?,37-/m0/s1
• InChIKey: UBAVBPQJVGFOPG-AZPJNPSPSA-N
• XLogP: 10.08
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.44
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (CID 134463953) is tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4n[nH]c(C5CCN(C6CCN(C(=O)OC(C)(C)C)C6)CC5)c4c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is UBAVBPQJVGFOPG-AZPJNPSPSA-N. The full InChI is InChI=1S/C43H52ClN5O5S/c1-9-52-40(50)37(53-42(3,4)5)34-25(2)22-33-38(35(34)26-10-13-29(44)14-11-26)55-39(45-33)28-12-15-32-31(23-28)36(47-46-32)27-16-19-48(20-17-27)30-18-21-49(24-30)41(51)54-43(6,7)8/h10-15,22-23,27,30,37H,9,16-21,24H2,1-8H3,(H,46,47)/t30?,37-/m0/s1.

What are the key properties of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 786.44 g/mol, XLogP of 10.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2H-indazol-3-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134463953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).