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

C33H33ClN4O3S — CID 134399412

IUPACethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)cc2nc(-c3ccc4n[nH]c(C5CCN(C6COC6)CC5)c4c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C33H33ClN4O3S/c1-3-41-29(39)16-25-19(2)14-28-32(30(25)20-4-7-23(34)8-5-20)42-33(35-28)22-6-9-27-26(15-22)31(37-36-27)21-10-12-38(13-11-21)24-17-40-18-24/h4-9,14-15,21,24H,3,10-13,16-18H2,1-2H3,(H,36,37)
InChIKeyXHQFEUBDGCACDP-UHFFFAOYSA-N
MW601.17 g/mol
LogP7.15
Rot. Bonds7

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

ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate (PubChem CID 134399412) has the molecular formula C33H33ClN4O3S and a molecular weight of 601.17 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate
PubChem CID134399412
Molecular FormulaC33H33ClN4O3S
Molecular Weight601.17 g/mol
Exact Mass600.20
IUPAC Nameethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)cc2nc(-c3ccc4n[nH]c(C5CCN(C6COC6)CC5)c4c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C33H33ClN4O3S/c1-3-41-29(39)16-25-19(2)14-28-32(30(25)20-4-7-23(34)8-5-20)42-33(35-28)22-6-9-27-26(15-22)31(37-36-27)21-10-12-38(13-11-21)24-17-40-18-24/h4-9,14-15,21,24H,3,10-13,16-18H2,1-2H3,(H,36,37)
InChIKeyXHQFEUBDGCACDP-UHFFFAOYSA-N
XLogP7.15
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate?
The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate (CID 134399412) is ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate is CCOC(=O)Cc1c(C)cc2nc(-c3ccc4n[nH]c(C5CCN(C6COC6)CC5)c4c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate?
The InChIKey is XHQFEUBDGCACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O3S/c1-3-41-29(39)16-25-19(2)14-28-32(30(25)20-4-7-23(34)8-5-20)42-33(35-28)22-6-9-27-26(15-22)31(37-36-27)21-10-12-38(13-11-21)24-17-40-18-24/h4-9,14-15,21,24H,3,10-13,16-18H2,1-2H3,(H,36,37).
What are the key properties of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate?
ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate has a molecular weight of 601.17 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-2H-indazol-5-yl]-1,3-benzothiazol-6-yl]acetate is sourced from PubChem (CID 134399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).