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

C21H25ClN4O3S — CID 51722732

IUPACethyl (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
SMILESCCOC(=O)[C@H]1CCCN([C@H](c2cccc(Cl)c2)c2sc3nc(CC)nn3c2O)C1
InChIInChI=1S/C21H25ClN4O3S/c1-3-16-23-21-26(24-16)19(27)18(30-21)17(13-7-5-9-15(22)11-13)25-10-6-8-14(12-25)20(28)29-4-2/h5,7,9,11,14,17,27H,3-4,6,8,10,12H2,1-2H3/t14-,17+/m0/s1
InChIKeyUKTKRCWHPLYNAO-WMLDXEAASA-N
MW448.98 g/mol
LogP4.08
Rot. Bonds6

About 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

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 (PubChem CID 51722732) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID51722732
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1CCCN([C@H](c2cccc(Cl)c2)c2sc3nc(CC)nn3c2O)C1
InChIInChI=1S/C21H25ClN4O3S/c1-3-16-23-21-26(24-16)19(27)18(30-21)17(13-7-5-9-15(22)11-13)25-10-6-8-14(12-25)20(28)29-4-2/h5,7,9,11,14,17,27H,3-4,6,8,10,12H2,1-2H3/t14-,17+/m0/s1
InChIKeyUKTKRCWHPLYNAO-WMLDXEAASA-N
XLogP4.08
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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 (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 (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 (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
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
methyl 1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676206
5-[(S)-(3-chlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294142
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-[(S)-(3-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880889
5-[(R)-(3-bromophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280246
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 51722718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1CCCN([C@H](c2cccc(Cl)c2)c2sc3nc(CC)nn3c2O)C1.
What is the InChIKey of 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?
The InChIKey is UKTKRCWHPLYNAO-WMLDXEAASA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-3-16-23-21-26(24-16)19(27)18(30-21)17(13-7-5-9-15(22)11-13)25-10-6-8-14(12-25)20(28)29-4-2/h5,7,9,11,14,17,27H,3-4,6,8,10,12H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.98 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51722732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).