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

C25H28FN5O4 — CID 56597991

IUPAC[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
SMILESCOc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1
InChIInChI=1S/C25H28FN5O4/c1-29-9-11-30(12-10-29)14-18-5-8-20(13-22(18)26)34-21-15-31(16-21)25(32)24-28-27-23(35-24)17-3-6-19(33-2)7-4-17/h3-8,13,21H,9-12,14-16H2,1-2H3
InChIKeyJZBRROOMXUTJLB-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.54
Rot. Bonds7

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

[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 56597991) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
PubChem CID56597991
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
SMILESCOc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1
InChIInChI=1S/C25H28FN5O4/c1-29-9-11-30(12-10-29)14-18-5-8-20(13-22(18)26)34-21-15-31(16-21)25(32)24-28-27-23(35-24)17-3-6-19(33-2)7-4-17/h3-8,13,21H,9-12,14-16H2,1-2H3
InChIKeyJZBRROOMXUTJLB-UHFFFAOYSA-N
XLogP2.54
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone with MolForge

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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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone (CID 56597991) is [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone is COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1.
What is the InChIKey of [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is JZBRROOMXUTJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-29-9-11-30(12-10-29)14-18-5-8-20(13-22(18)26)34-21-15-31(16-21)25(32)24-28-27-23(35-24)17-3-6-19(33-2)7-4-17/h3-8,13,21H,9-12,14-16H2,1-2H3.
What are the key properties of [3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone?
[3-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 481.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 56597991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).