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

C22H20F3N5OS — CID 30483664

IUPAC5-[(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
SMILESCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIInChI=1S/C22H20F3N5OS/c1-13-26-22-30(27-13)21(31)20(32-22)19(14-6-7-15(23)17(25)12-14)29-10-8-28(9-11-29)18-5-3-2-4-16(18)24/h2-7,12,19,31H,8-11H2,1H3/t19-/m0/s1
InChIKeyREQDKKTWBSLSHO-IBGZPJMESA-N
MW459.50 g/mol
LogP4.13
Rot. Bonds4

About 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

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 (PubChem CID 30483664) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID30483664
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name5-[(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
SMILESCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIInChI=1S/C22H20F3N5OS/c1-13-26-22-30(27-13)21(31)20(32-22)19(14-6-7-15(23)17(25)12-14)29-10-8-28(9-11-29)18-5-3-2-4-16(18)24/h2-7,12,19,31H,8-11H2,1H3/t19-/m0/s1
InChIKeyREQDKKTWBSLSHO-IBGZPJMESA-N
XLogP4.13
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807642
5-[[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4608964
5-[(S)-(3,4-difluorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199219
5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483006
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
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4065895
2-methyl-5-[(S)-(4-methylphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7080988
5-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5082835
5-[(R)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is REQDKKTWBSLSHO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-13-26-22-30(27-13)21(31)20(32-22)19(14-6-7-15(23)17(25)12-14)29-10-8-28(9-11-29)18-5-3-2-4-16(18)24/h2-7,12,19,31H,8-11H2,1H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 30483664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).