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

C25H26N6O3S — CID 22064243

IUPAC4-[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
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4nc(-c5ccc(C#N)cc5)no4)CC3)ccc2s1
InChIInChI=1S/C25H26N6O3S/c1-17-27-22-12-21(6-7-23(22)35-17)33-16-20(32)14-30-8-10-31(11-9-30)15-24-28-25(29-34-24)19-4-2-18(13-26)3-5-19/h2-7,12,20,32H,8-11,14-16H2,1H3
InChIKeyAOLHGVYOAFKSLH-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.08
Rot. Bonds8

About 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

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 (PubChem CID 22064243) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID22064243
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name4-[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
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4nc(-c5ccc(C#N)cc5)no4)CC3)ccc2s1
InChIInChI=1S/C25H26N6O3S/c1-17-27-22-12-21(6-7-23(22)35-17)33-16-20(32)14-30-8-10-31(11-9-30)15-24-28-25(29-34-24)19-4-2-18(13-26)3-5-19/h2-7,12,20,32H,8-11,14-16H2,1H3
InChIKeyAOLHGVYOAFKSLH-UHFFFAOYSA-N
XLogP3.08
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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
(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-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 22064251
(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
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
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
(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
(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
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 21027547
1-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc(OCC(O)CN3CCN(Cc4nc(-c5ccc(C#N)cc5)no4)CC3)ccc2s1.
What is the InChIKey of 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?
The InChIKey is AOLHGVYOAFKSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-17-27-22-12-21(6-7-23(22)35-17)33-16-20(32)14-30-8-10-31(11-9-30)15-24-28-25(29-34-24)19-4-2-18(13-26)3-5-19/h2-7,12,20,32H,8-11,14-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 490.59 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22064243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).