ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate

C20H22Cl2N4O3S — CID 41105841

IUPACethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1
InChIInChI=1S/C20H22Cl2N4O3S/c1-3-29-19(28)13-5-4-8-25(10-13)16(12-6-7-14(21)15(22)9-12)17-18(27)26-20(30-17)23-11(2)24-26/h6-7,9,13,16,27H,3-5,8,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyLAKJKZSIPCJVKY-BBRMVZONSA-N
MW469.39 g/mol
LogP4.48
Rot. Bonds5

About ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 41105841) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
PubChem CID41105841
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC Nameethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1
InChIInChI=1S/C20H22Cl2N4O3S/c1-3-29-19(28)13-5-4-8-25(10-13)16(12-6-7-14(21)15(22)9-12)17-18(27)26-20(30-17)23-11(2)24-26/h6-7,9,13,16,27H,3-5,8,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyLAKJKZSIPCJVKY-BBRMVZONSA-N
XLogP4.48
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(S)-(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 41105837
5-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807641
ethyl (3S)-1-[(R)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51722735
ethyl (3S)-1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51722732
ethyl (3R)-1-[(R)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 98378200
ethyl (3S)-1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 51474132
ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 51474140
ethyl 1-[(4-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 4114098
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 27280328
ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperidine-4-carboxylate
CID 5201982
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-3-carboxylate
CID 26562710
5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199000

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate (CID 41105841) is ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1.
What is the InChIKey of ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is LAKJKZSIPCJVKY-BBRMVZONSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c1-3-29-19(28)13-5-4-8-25(10-13)16(12-6-7-14(21)15(22)9-12)17-18(27)26-20(30-17)23-11(2)24-26/h6-7,9,13,16,27H,3-5,8,10H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 469.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(S)-(3,4-dichlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 41105841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).