[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone

C24H26FN5O3 — CID 56597990

IUPAC[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
SMILESCN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1
InChIInChI=1S/C24H26FN5O3/c1-28-9-11-29(12-10-28)14-18-7-8-19(13-21(18)25)32-20-15-30(16-20)24(31)23-27-26-22(33-23)17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-16H2,1H3
InChIKeyUTJXTQGALFXJGW-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.53
Rot. Bonds6

About [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone

[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone (PubChem CID 56597990) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
PubChem CID56597990
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
SMILESCN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1
InChIInChI=1S/C24H26FN5O3/c1-28-9-11-29(12-10-28)14-18-7-8-19(13-21(18)25)32-20-15-30(16-20)24(31)23-27-26-22(33-23)17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-16H2,1H3
InChIKeyUTJXTQGALFXJGW-UHFFFAOYSA-N
XLogP2.53
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The IUPAC name of [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone (CID 56597990) is [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone.
What is the SMILES notation for [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The canonical SMILES for [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone is CN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1.
What is the InChIKey of [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
The InChIKey is UTJXTQGALFXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-28-9-11-29(12-10-28)14-18-7-8-19(13-21(18)25)32-20-15-30(16-20)24(31)23-27-26-22(33-23)17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-16H2,1H3.
What are the key properties of [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone?
[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone has a molecular weight of 451.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone is sourced from PubChem (CID 56597990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).