3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C26H26FN5O2S — CID 55929308

IUPAC3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)n2)cc1F
InChIInChI=1S/C26H26FN5O2S/c1-18-7-8-20(15-22(18)27)25-29-23(34-30-25)9-10-24(33)32-13-11-31(12-14-32)16-21-17-35-26(28-21)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3
InChIKeyLIQOILSOWZVXEA-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.58
Rot. Bonds7

About 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 55929308) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID55929308
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCC(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)n2)cc1F
InChIInChI=1S/C26H26FN5O2S/c1-18-7-8-20(15-22(18)27)25-29-23(34-30-25)9-10-24(33)32-13-11-31(12-14-32)16-21-17-35-26(28-21)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3
InChIKeyLIQOILSOWZVXEA-UHFFFAOYSA-N
XLogP4.58
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521394
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121
2-[4-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-propylacetamide
CID 55923576
1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252035
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070
1-(4-aminopiperidin-1-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119374155
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645582
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207
1-[3-(dimethylamino)azetidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 75394626

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 55929308) is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1ccc(-c2noc(CCC(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)n2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is LIQOILSOWZVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-18-7-8-20(15-22(18)27)25-29-23(34-30-25)9-10-24(33)32-13-11-31(12-14-32)16-21-17-35-26(28-21)19-5-3-2-4-6-19/h2-8,15,17H,9-14,16H2,1H3.
What are the key properties of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 491.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55929308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).