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

C21H28N4OS — CID 7293962

IUPAC5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccc(C)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4OS/c1-5-17-22-21-25(23-17)20(26)19(27-21)18(16-8-6-7-13(2)10-16)24-11-14(3)9-15(4)12-24/h6-8,10,14-15,18,26H,5,9,11-12H2,1-4H3/t14-,15-,18-/m0/s1
InChIKeyUGTOHIBDPOHLSZ-MPGHIAIKSA-N
MW384.55 g/mol
LogP4.43
Rot. Bonds4

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

5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7293962) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7293962
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccc(C)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4OS/c1-5-17-22-21-25(23-17)20(26)19(27-21)18(16-8-6-7-13(2)10-16)24-11-14(3)9-15(4)12-24/h6-8,10,14-15,18,26H,5,9,11-12H2,1-4H3/t14-,15-,18-/m0/s1
InChIKeyUGTOHIBDPOHLSZ-MPGHIAIKSA-N
XLogP4.43
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280422
5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280444
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-nitrophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293956
5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294030
5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294027
5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677531
5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810553
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
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)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294167

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7293962) is 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(C)c3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1.
What is the InChIKey of 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UGTOHIBDPOHLSZ-MPGHIAIKSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-5-17-22-21-25(23-17)20(26)19(27-21)18(16-8-6-7-13(2)10-16)24-11-14(3)9-15(4)12-24/h6-8,10,14-15,18,26H,5,9,11-12H2,1-4H3/t14-,15-,18-/m0/s1.
What are the key properties of 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 384.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7293962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).