1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

C25H28FN5O3S — CID 21027606

IUPAC1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4nc(-c5ccccc5F)no4)CC3C)ccc2s1
InChIInChI=1S/C25H28FN5O3S/c1-16-12-30(14-24-28-25(29-34-24)20-5-3-4-6-21(20)26)9-10-31(16)13-18(32)15-33-19-7-8-23-22(11-19)27-17(2)35-23/h3-8,11,16,18,32H,9-10,12-15H2,1-2H3
InChIKeyXCRYQNPYGMMQGP-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.74
Rot. Bonds8

About 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol

1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 21027606) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
PubChem CID21027606
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4nc(-c5ccccc5F)no4)CC3C)ccc2s1
InChIInChI=1S/C25H28FN5O3S/c1-16-12-30(14-24-28-25(29-34-24)20-5-3-4-6-21(20)26)9-10-31(16)13-18(32)15-33-19-7-8-23-22(11-19)27-17(2)35-23/h3-8,11,16,18,32H,9-10,12-15H2,1-2H3
InChIKeyXCRYQNPYGMMQGP-UHFFFAOYSA-N
XLogP3.74
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol
CID 10480540
(2R)-1-[4-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10482236
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
CID 22064059
(2R)-1-[4-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10323032
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
CID 21027553
4-[5-[[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 22064243
N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
CID 20754885
(2R)-1-[(2S)-4-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 91475174
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
CID 10437838
N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide
CID 87824973
(2R)-1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10481086
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The IUPAC name of 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 21027606) is 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OCC(O)CN3CCN(Cc4nc(-c5ccccc5F)no4)CC3C)ccc2s1.
What is the InChIKey of 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The InChIKey is XCRYQNPYGMMQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-16-12-30(14-24-28-25(29-34-24)20-5-3-4-6-21(20)26)9-10-31(16)13-18(32)15-33-19-7-8-23-22(11-19)27-17(2)35-23/h3-8,11,16,18,32H,9-10,12-15H2,1-2H3.
What are the key properties of 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 497.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 21027606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).