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

C35H41ClN4O3S — CID 142316676

IUPACethyl 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
SMILESCC(C)(C)O.CCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCNCC3)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4O2S.C4H10O/c1-4-38-27(37)17-23-18(2)15-25-30(28(23)19-5-8-22(32)9-6-19)39-31(34-25)21-7-10-26-24(16-21)29(35-36(26)3)20-11-13-33-14-12-20;1-4(2,3)5/h5-10,15-16,20,33H,4,11-14,17H2,1-3H3;5H,1-3H3
InChIKeyWIAGJINOUMBCIX-UHFFFAOYSA-N
MW633.26 g/mol
LogP7.83
Rot. Bonds6

About 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

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 (PubChem CID 142316676) has the molecular formula C35H41ClN4O3S and a molecular weight of 633.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID142316676
Molecular FormulaC35H41ClN4O3S
Molecular Weight633.26 g/mol
Exact Mass632.26
IUPAC Nameethyl 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
SMILESCC(C)(C)O.CCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCNCC3)nn4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4O2S.C4H10O/c1-4-38-27(37)17-23-18(2)15-25-30(28(23)19-5-8-22(32)9-6-19)39-31(34-25)21-7-10-26-24(16-21)29(35-36(26)3)20-11-13-33-14-12-20;1-4(2,3)5/h5-10,15-16,20,33H,4,11-14,17H2,1-3H3;5H,1-3H3
InChIKeyWIAGJINOUMBCIX-UHFFFAOYSA-N
XLogP7.83
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.26
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)O.CCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCNCC3)nn4C)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is WIAGJINOUMBCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2S.C4H10O/c1-4-38-27(37)17-23-18(2)15-25-30(28(23)19-5-8-22(32)9-6-19)39-31(34-25)21-7-10-26-24(16-21)29(35-36(26)3)20-11-13-33-14-12-20;1-4(2,3)5/h5-10,15-16,20,33H,4,11-14,17H2,1-3H3;5H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 633.26 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142316676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).