1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one

C26H25ClN4O3 — CID 46099849

IUPAC1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCN(Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c27-22-7-2-6-21(17-22)26-28-25(29-34-26)20-5-1-4-19(16-20)18-30-11-13-31(14-12-30)24(32)10-9-23-8-3-15-33-23/h1-8,15-17H,9-14,18H2
InChIKeyRYYPQGMALNZHAG-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.93
Rot. Bonds7

About 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one

1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 46099849) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID46099849
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCN(Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c27-22-7-2-6-21(17-22)26-28-25(29-34-26)20-5-1-4-19(16-20)18-30-11-13-31(14-12-30)24(32)10-9-23-8-3-15-33-23/h1-8,15-17H,9-14,18H2
InChIKeyRYYPQGMALNZHAG-UHFFFAOYSA-N
XLogP4.93
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one (CID 46099849) is 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1CCN(Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1.
What is the InChIKey of 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is RYYPQGMALNZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-22-7-2-6-21(17-22)26-28-25(29-34-26)20-5-1-4-19(16-20)18-30-11-13-31(14-12-30)24(32)10-9-23-8-3-15-33-23/h1-8,15-17H,9-14,18H2.
What are the key properties of 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 476.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 46099849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).