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

C19H22FN5O2S — CID 7294471

IUPAC1-[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
SMILESCCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1
InChIInChI=1S/C19H22FN5O2S/c1-3-15-21-19-25(22-15)18(27)17(28-19)16(13-5-4-6-14(20)11-13)24-9-7-23(8-10-24)12(2)26/h4-6,11,16,27H,3,7-10H2,1-2H3/t16-/m0/s1
InChIKeyPXYFFTKDTTVFKS-INIZCTEOSA-N
MW403.48 g/mol
LogP2.45
Rot. Bonds4

About 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

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 (PubChem CID 7294471) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID7294471
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name1-[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
SMILESCCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1
InChIInChI=1S/C19H22FN5O2S/c1-3-15-21-19-25(22-15)18(27)17(28-19)16(13-5-4-6-14(20)11-13)24-9-7-23(8-10-24)12(2)26/h4-6,11,16,27H,3,7-10H2,1-2H3/t16-/m0/s1
InChIKeyPXYFFTKDTTVFKS-INIZCTEOSA-N
XLogP2.45
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-(3-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677204
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
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-[(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
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294489
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
1-[4-[(S)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 7294463
5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810524
2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293518
2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576186
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is PXYFFTKDTTVFKS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-3-15-21-19-25(22-15)18(27)17(28-19)16(13-5-4-6-14(20)11-13)24-9-7-23(8-10-24)12(2)26/h4-6,11,16,27H,3,7-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 403.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7294471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).