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

C25H28FN5OS — CID 30677778

IUPAC2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H28FN5OS/c1-3-17-5-7-18(8-6-17)22(23-24(32)31-25(33-23)27-21(4-2)28-31)30-15-13-29(14-16-30)20-11-9-19(26)10-12-20/h5-12,22,32H,3-4,13-16H2,1-2H3/t22-/m0/s1
InChIKeyJBPRDDGRZOKLBI-QFIPXVFZSA-N
MW465.60 g/mol
LogP4.67
Rot. Bonds6

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

2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677778) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30677778
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H28FN5OS/c1-3-17-5-7-18(8-6-17)22(23-24(32)31-25(33-23)27-21(4-2)28-31)30-15-13-29(14-16-30)20-11-9-19(26)10-12-20/h5-12,22,32H,3-4,13-16H2,1-2H3/t22-/m0/s1
InChIKeyJBPRDDGRZOKLBI-QFIPXVFZSA-N
XLogP4.67
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-ethyl-5-[(R)-(4-ethylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677841
2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677795
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)-(3-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677204
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-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810590
5-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576198
2-ethyl-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16812855
2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677838
5-[(R)-(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677818
5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677861

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-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)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677778) is 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-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)-[4-(4-fluorophenyl)piperazin-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)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is JBPRDDGRZOKLBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-3-17-5-7-18(8-6-17)22(23-24(32)31-25(33-23)27-21(4-2)28-31)30-15-13-29(14-16-30)20-11-9-19(26)10-12-20/h5-12,22,32H,3-4,13-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 465.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).