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

C25H21ClFN5O2S — CID 30674276

IUPAC5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12
InChIInChI=1S/C25H21ClFN5O2S/c26-19-5-2-1-4-18(19)21(31-13-11-30(12-14-31)17-9-7-16(27)8-10-17)22-24(33)32-25(35-22)28-23(29-32)20-6-3-15-34-20/h1-10,15,21,33H,11-14H2/t21-/m1/s1
InChIKeyFVBYHOHZZRLYMW-OAQYLSRUSA-N
MW509.99 g/mol
LogP5.46
Rot. Bonds5

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

5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30674276) has the molecular formula C25H21ClFN5O2S and a molecular weight of 509.99 g/mol. Its IUPAC name is 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30674276
Molecular FormulaC25H21ClFN5O2S
Molecular Weight509.99 g/mol
Exact Mass509.11
IUPAC Name5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12
InChIInChI=1S/C25H21ClFN5O2S/c26-19-5-2-1-4-18(19)21(31-13-11-30(12-14-31)17-9-7-16(27)8-10-17)22-24(33)32-25(35-22)28-23(29-32)20-6-3-15-34-20/h1-10,15,21,33H,11-14H2/t21-/m1/s1
InChIKeyFVBYHOHZZRLYMW-OAQYLSRUSA-N
XLogP5.46
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810273
5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286542
5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30674675
5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30631372
5-[(S)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30674823
ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate
CID 30674274
5-[(S)-(2-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483383
5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675022
5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 92762864
2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675147
5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286552
5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483718

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30674276) is 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c([C@@H](c2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is FVBYHOHZZRLYMW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClFN5O2S/c26-19-5-2-1-4-18(19)21(31-13-11-30(12-14-31)17-9-7-16(27)8-10-17)22-24(33)32-25(35-22)28-23(29-32)20-6-3-15-34-20/h1-10,15,21,33H,11-14H2/t21-/m1/s1.
What are the key properties of 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 509.99 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30674276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).