tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate

C40H46ClN5O4S — CID 134399683

IUPACtert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCCCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C40H46ClN5O4S/c1-7-18-49-34(47)21-30-24(2)19-32-37(35(30)25-8-11-28(41)12-9-25)51-38(42-32)27-10-13-33-31(20-27)36(43-44(33)6)26-14-16-45(17-15-26)29-22-46(23-29)39(48)50-40(3,4)5/h8-13,19-20,26,29H,7,14-18,21-23H2,1-6H3
InChIKeyDSEGUHNSHSVCNS-UHFFFAOYSA-N
MW728.36 g/mol
LogP8.77
Rot. Bonds8

About tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 134399683) has the molecular formula C40H46ClN5O4S and a molecular weight of 728.36 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID134399683
Molecular FormulaC40H46ClN5O4S
Molecular Weight728.36 g/mol
Exact Mass727.30
IUPAC Nametert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCCCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C40H46ClN5O4S/c1-7-18-49-34(47)21-30-24(2)19-32-37(35(30)25-8-11-28(41)12-9-25)51-38(42-32)27-10-13-33-31(20-27)36(43-44(33)6)26-14-16-45(17-15-26)29-22-46(23-29)39(48)50-40(3,4)5/h8-13,19-20,26,29H,7,14-18,21-23H2,1-6H3
InChIKeyDSEGUHNSHSVCNS-UHFFFAOYSA-N
XLogP8.77
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.36
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134463943
ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-piperidin-4-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol
CID 142316676
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]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158749994
tert-butyl (3S)-3-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]pyrrolidine-1-carboxylate
CID 134463958
ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol
CID 142316599
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
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
(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134463941
(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 159211635
(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-[1-(3-hydroxy-3-methylbutan-2-yl)azetidin-3-yl]piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134468865
ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-ethylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158525258
2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134399947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 134399683) is tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate is CCCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is DSEGUHNSHSVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN5O4S/c1-7-18-49-34(47)21-30-24(2)19-32-37(35(30)25-8-11-28(41)12-9-25)51-38(42-32)27-10-13-33-31(20-27)36(43-44(33)6)26-14-16-45(17-15-26)29-22-46(23-29)39(48)50-40(3,4)5/h8-13,19-20,26,29H,7,14-18,21-23H2,1-6H3.
What are the key properties of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 728.36 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 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)-5-methyl-6-(2-oxo-2-propoxyethyl)-1,3-benzothiazol-2-yl]-1-methylindazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 134399683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).