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

C20H23ClN4O3S — CID 41105837

IUPACethyl (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
SMILESCCOC(=O)[C@H]1CCCN([C@@H](c2ccccc2Cl)c2sc3nc(C)nn3c2O)C1
InChIInChI=1S/C20H23ClN4O3S/c1-3-28-19(27)13-7-6-10-24(11-13)16(14-8-4-5-9-15(14)21)17-18(26)25-20(29-17)22-12(2)23-25/h4-5,8-9,13,16,26H,3,6-7,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyXWJGSEFESMLQHZ-BBRMVZONSA-N
MW434.95 g/mol
LogP3.82
Rot. Bonds5

About 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

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 (PubChem CID 41105837) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID41105837
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1CCCN([C@@H](c2ccccc2Cl)c2sc3nc(C)nn3c2O)C1
InChIInChI=1S/C20H23ClN4O3S/c1-3-28-19(27)13-7-6-10-24(11-13)16(14-8-4-5-9-15(14)21)17-18(26)25-20(29-17)22-12(2)23-25/h4-5,8-9,13,16,26H,3,6-7,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyXWJGSEFESMLQHZ-BBRMVZONSA-N
XLogP3.82
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate
CID 7475596
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)-(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 (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)-(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 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperidine-4-carboxylate
CID 5201982
5-[(S)-(2-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280232
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
1-[(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110382041
5-[(R)-(2-chlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1CCCN([C@@H](c2ccccc2Cl)c2sc3nc(C)nn3c2O)C1.
What is the InChIKey of 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?
The InChIKey is XWJGSEFESMLQHZ-BBRMVZONSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-3-28-19(27)13-7-6-10-24(11-13)16(14-8-4-5-9-15(14)21)17-18(26)25-20(29-17)22-12(2)23-25/h4-5,8-9,13,16,26H,3,6-7,10-11H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.95 g/mol, XLogP of 3.82, 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)-(2-chlorophenyl)-(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 41105837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).