2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole

C22H25FN4O2 — CID 9116580

IUPAC2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(CN2CCN([C@@H](C)c3nnc(-c4ccccc4)o3)CC2)cc1F
InChIInChI=1S/C22H25FN4O2/c1-16(21-24-25-22(29-21)18-6-4-3-5-7-18)27-12-10-26(11-13-27)15-17-8-9-20(28-2)19(23)14-17/h3-9,14,16H,10-13,15H2,1-2H3/t16-/m0/s1
InChIKeyFKATVASXGGPASQ-INIZCTEOSA-N
MW396.47 g/mol
LogP3.76
Rot. Bonds6

About 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole

2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 9116580) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID9116580
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(CN2CCN([C@@H](C)c3nnc(-c4ccccc4)o3)CC2)cc1F
InChIInChI=1S/C22H25FN4O2/c1-16(21-24-25-22(29-21)18-6-4-3-5-7-18)27-12-10-26(11-13-27)15-17-8-9-20(28-2)19(23)14-17/h3-9,14,16H,10-13,15H2,1-2H3/t16-/m0/s1
InChIKeyFKATVASXGGPASQ-INIZCTEOSA-N
XLogP3.76
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

1-Benzyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 3959338
N,N-dimethyl-1-[3-methyl-4-({1-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbonyl]azetidin-3-yl}oxy)phenyl]methanamine
CID 56597689
[3-[4-[(Dimethylamino)methyl]-3-fluorophenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 56597988
1-[2-Fluoro-4-({1-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbonyl]azetidin-3-yl}oxy)benzyl]-4-methylpiperazine
CID 56597990
[3-[3-Fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 56597991
1-(4-Methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 2147287
1-(4-fluorophenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 17392931
[4-[[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 22432452
[3-[4-[[Methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 127030368
(5-Phenyl-1,3,4-oxadiazol-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 127031339
[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[4-[4-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 127031354
[4-[4-[(3-Hydroxypyrrolidin-1-yl)methyl]phenoxy]piperidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 127031355

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 9116580) is 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(CN2CCN([C@@H](C)c3nnc(-c4ccccc4)o3)CC2)cc1F.
What is the InChIKey of 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FKATVASXGGPASQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-16(21-24-25-22(29-21)18-6-4-3-5-7-18)27-12-10-26(11-13-27)15-17-8-9-20(28-2)19(23)14-17/h3-9,14,16H,10-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 396.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 9116580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).