2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H28N4OS — CID 27280274

IUPAC2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C21H28N4OS/c1-4-15-8-10-16(11-9-15)18(24-12-6-7-14(3)13-24)19-20(26)25-21(27-19)22-17(5-2)23-25/h8-11,14,18,26H,4-7,12-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyDJFLBCRAOWZTBJ-KDOFPFPSSA-N
MW384.55 g/mol
LogP4.44
Rot. Bonds5

About 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 27280274) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID27280274
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C21H28N4OS/c1-4-15-8-10-16(11-9-15)18(24-12-6-7-14(3)13-24)19-20(26)25-21(27-19)22-17(5-2)23-25/h8-11,14,18,26H,4-7,12-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyDJFLBCRAOWZTBJ-KDOFPFPSSA-N
XLogP4.44
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18575988
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
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)-(2-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280232
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224
2-ethyl-5-[(S)-(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293756
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294487
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280414
5-[(S)-(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675818
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373095
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 18576064
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 30676271

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 27280274) is 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is DJFLBCRAOWZTBJ-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-15-8-10-16(11-9-15)18(24-12-6-7-14(3)13-24)19-20(26)25-21(27-19)22-17(5-2)23-25/h8-11,14,18,26H,4-7,12-13H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 384.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 27280274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).