(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one

C23H25FN4O3 — CID 25488740

IUPAC(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)Oc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H25FN4O3/c1-16-3-5-18(6-4-16)22-25-21(31-26-22)15-27-11-13-28(14-12-27)23(29)17(2)30-20-9-7-19(24)8-10-20/h3-10,17H,11-15H2,1-2H3/t17-/m0/s1
InChIKeyCHKWRLGLRQESIQ-KRWDZBQOSA-N
MW424.48 g/mol
LogP3.30
Rot. Bonds6

About (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one

(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 25488740) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID25488740
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)Oc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H25FN4O3/c1-16-3-5-18(6-4-16)22-25-21(31-26-22)15-27-11-13-28(14-12-27)23(29)17(2)30-20-9-7-19(24)8-10-20/h3-10,17H,11-15H2,1-2H3/t17-/m0/s1
InChIKeyCHKWRLGLRQESIQ-KRWDZBQOSA-N
XLogP3.30
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 46412874
2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609977
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 55652028
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-ethoxypropan-1-one
CID 55852308
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
2-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 45281557
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521
2-(4-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609995
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (CID 25488740) is (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)Oc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is CHKWRLGLRQESIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-16-3-5-18(6-4-16)22-25-21(31-26-22)15-27-11-13-28(14-12-27)23(29)17(2)30-20-9-7-19(24)8-10-20/h3-10,17H,11-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 424.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 25488740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).