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

C23H23F2N5OS — CID 30677758

IUPAC2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
InChIInChI=1S/C23H23F2N5OS/c1-2-19-26-23-30(27-19)22(31)21(32-23)20(15-4-3-5-17(25)14-15)29-12-10-28(11-13-29)18-8-6-16(24)7-9-18/h3-9,14,20,31H,2,10-13H2,1H3/t20-/m1/s1
InChIKeyZSMFQHFYZTXTEC-HXUWFJFHSA-N
MW455.53 g/mol
LogP4.25
Rot. Bonds5

About 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

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 (PubChem CID 30677758) has the molecular formula C23H23F2N5OS and a molecular weight of 455.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30677758
Molecular FormulaC23H23F2N5OS
Molecular Weight455.53 g/mol
Exact Mass455.16
IUPAC Name2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
InChIInChI=1S/C23H23F2N5OS/c1-2-19-26-23-30(27-19)22(31)21(32-23)20(15-4-3-5-17(25)14-15)29-12-10-28(11-13-29)18-8-6-16(24)7-9-18/h3-9,14,20,31H,2,10-13H2,1H3/t20-/m1/s1
InChIKeyZSMFQHFYZTXTEC-HXUWFJFHSA-N
XLogP4.25
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 7294471
2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294353
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
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
5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294019
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
2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677259
methyl 1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 7293828
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-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is ZSMFQHFYZTXTEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23F2N5OS/c1-2-19-26-23-30(27-19)22(31)21(32-23)20(15-4-3-5-17(25)14-15)29-12-10-28(11-13-29)18-8-6-16(24)7-9-18/h3-9,14,20,31H,2,10-13H2,1H3/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.53 g/mol, XLogP of 4.25, 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)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).