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

C24H26FN5OS — CID 30677696

IUPAC2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIInChI=1S/C24H26FN5OS/c1-3-20-26-24-30(27-20)23(31)22(32-24)21(17-8-6-7-16(2)15-17)29-13-11-28(12-14-29)19-10-5-4-9-18(19)25/h4-10,15,21,31H,3,11-14H2,1-2H3/t21-/m1/s1
InChIKeyLHNYBTKEYTZOJW-OAQYLSRUSA-N
MW451.57 g/mol
LogP4.42
Rot. Bonds5

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

2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677696) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30677696
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC Name2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIInChI=1S/C24H26FN5OS/c1-3-20-26-24-30(27-20)23(31)22(32-24)21(17-8-6-7-16(2)15-17)29-13-11-28(12-14-29)19-10-5-4-9-18(19)25/h4-10,15,21,31H,3,11-14H2,1-2H3/t21-/m1/s1
InChIKeyLHNYBTKEYTZOJW-OAQYLSRUSA-N
XLogP4.42
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-5-[(S)-(2-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677679
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-[(R)-(2-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677670
5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3645181
2-ethyl-5-[(S)-(3-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677204
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-[(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
2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677758
5-[(S)-(3,4-difluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483664
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
5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807782
5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677182

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677696) is 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is LHNYBTKEYTZOJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-3-20-26-24-30(27-20)23(31)22(32-24)21(17-8-6-7-16(2)15-17)29-13-11-28(12-14-29)19-10-5-4-9-18(19)25/h4-10,15,21,31H,3,11-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 451.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).