ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate

C23H29ClN2O3S — CID 161292204

IUPACethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate
SMILESCCOC(=O)C(C)(C)CC(=O)Cc1csc(-c2ccc(Cl)cc2C2CCNCC2)n1
InChIInChI=1S/C23H29ClN2O3S/c1-4-29-22(28)23(2,3)13-18(27)12-17-14-30-21(26-17)19-6-5-16(24)11-20(19)15-7-9-25-10-8-15/h5-6,11,14-15,25H,4,7-10,12-13H2,1-3H3
InChIKeyMTBQFOXKADHRBI-UHFFFAOYSA-N
MW449.02 g/mol
LogP5.02
Rot. Bonds8

About ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate

ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate (PubChem CID 161292204) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate
PubChem CID161292204
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Nameethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate
SMILESCCOC(=O)C(C)(C)CC(=O)Cc1csc(-c2ccc(Cl)cc2C2CCNCC2)n1
InChIInChI=1S/C23H29ClN2O3S/c1-4-29-22(28)23(2,3)13-18(27)12-17-14-30-21(26-17)19-6-5-16(24)11-20(19)15-7-9-25-10-8-15/h5-6,11,14-15,25H,4,7-10,12-13H2,1-3H3
InChIKeyMTBQFOXKADHRBI-UHFFFAOYSA-N
XLogP5.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate 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 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate?
The IUPAC name of ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate (CID 161292204) is ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate is CCOC(=O)C(C)(C)CC(=O)Cc1csc(-c2ccc(Cl)cc2C2CCNCC2)n1.
What is the InChIKey of ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate?
The InChIKey is MTBQFOXKADHRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-4-29-22(28)23(2,3)13-18(27)12-17-14-30-21(26-17)19-6-5-16(24)11-20(19)15-7-9-25-10-8-15/h5-6,11,14-15,25H,4,7-10,12-13H2,1-3H3.
What are the key properties of ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate?
ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate has a molecular weight of 449.02 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]-2,2-dimethyl-4-oxopentanoate is sourced from PubChem (CID 161292204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).