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

C38H43ClN4O4S — CID 134399669

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C38H43ClN4O4S/c1-7-46-37(44)34(47-38(3,4)5)31-22(2)18-29-35(32(31)23-8-11-26(39)12-9-23)48-36(40-29)25-10-13-30-28(19-25)33(41-42(30)6)24-14-16-43(17-15-24)27-20-45-21-27/h8-13,18-19,24,27,34H,7,14-17,20-21H2,1-6H3/t34-/m0/s1
InChIKeyMLCHBFZNSSOAIF-UMSFTDKQSA-N
MW687.31 g/mol
LogP8.48
Rot. Bonds8

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134399669) has the molecular formula C38H43ClN4O4S and a molecular weight of 687.31 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID134399669
Molecular FormulaC38H43ClN4O4S
Molecular Weight687.31 g/mol
Exact Mass686.27
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C38H43ClN4O4S/c1-7-46-37(44)34(47-38(3,4)5)31-22(2)18-29-35(32(31)23-8-11-26(39)12-9-23)48-36(40-29)25-10-13-30-28(19-25)33(41-42(30)6)24-14-16-43(17-15-24)27-20-45-21-27/h8-13,18-19,24,27,34H,7,14-17,20-21H2,1-6H3/t34-/m0/s1
InChIKeyMLCHBFZNSSOAIF-UMSFTDKQSA-N
XLogP8.48
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.31
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134399669) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-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)nn4C)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MLCHBFZNSSOAIF-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H43ClN4O4S/c1-7-46-37(44)34(47-38(3,4)5)31-22(2)18-29-35(32(31)23-8-11-26(39)12-9-23)48-36(40-29)25-10-13-30-28(19-25)33(41-42(30)6)24-14-16-43(17-15-24)27-20-45-21-27/h8-13,18-19,24,27,34H,7,14-17,20-21H2,1-6H3/t34-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 687.31 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).