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

C34H33ClF2N4O3S — CID 134399924

IUPACethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H33ClF2N4O3S/c1-3-44-29(42)16-25-19(2)14-27-32(30(25)20-4-7-23(35)8-5-20)45-33(38-27)22-6-9-28-26(15-22)31(39-41(28)34(36)37)21-10-12-40(13-11-21)24-17-43-18-24/h4-9,14-15,21,24,34H,3,10-13,16-18H2,1-2H3
InChIKeySXSMCQOOAYYSRK-UHFFFAOYSA-N
MW651.18 g/mol
LogP8.02
Rot. Bonds8

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

ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate (PubChem CID 134399924) has the molecular formula C34H33ClF2N4O3S and a molecular weight of 651.18 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate
PubChem CID134399924
Molecular FormulaC34H33ClF2N4O3S
Molecular Weight651.18 g/mol
Exact Mass650.19
IUPAC Nameethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H33ClF2N4O3S/c1-3-44-29(42)16-25-19(2)14-27-32(30(25)20-4-7-23(35)8-5-20)45-33(38-27)22-6-9-28-26(15-22)31(39-41(28)34(36)37)21-10-12-40(13-11-21)24-17-43-18-24/h4-9,14-15,21,24,34H,3,10-13,16-18H2,1-2H3
InChIKeySXSMCQOOAYYSRK-UHFFFAOYSA-N
XLogP8.02
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.18
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-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)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate?
The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate (CID 134399924) is ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate is CCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate?
The InChIKey is SXSMCQOOAYYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N4O3S/c1-3-44-29(42)16-25-19(2)14-27-32(30(25)20-4-7-23(35)8-5-20)45-33(38-27)22-6-9-28-26(15-22)31(39-41(28)34(36)37)21-10-12-40(13-11-21)24-17-43-18-24/h4-9,14-15,21,24,34H,3,10-13,16-18H2,1-2H3.
What are the key properties of ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate?
ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate has a molecular weight of 651.18 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetate is sourced from PubChem (CID 134399924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).