N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide

C25H21FN6O5 — CID 507904

IUPACN-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H21FN6O5/c1-14(33)28-25-29-22(30-37-25)16-7-8-18(26)19-17(13-27-20(16)19)21(34)24(36)32-11-9-31(10-12-32)23(35)15-5-3-2-4-6-15/h2-8,13,27H,9-12H2,1H3,(H,28,29,30,33)
InChIKeyYNXZZSHMUFWAQL-UHFFFAOYSA-N
MW504.48 g/mol
LogP2.48
Rot. Bonds5

About N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide

N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide (PubChem CID 507904) has the molecular formula C25H21FN6O5 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide
PubChem CID507904
Molecular FormulaC25H21FN6O5
Molecular Weight504.48 g/mol
Exact Mass504.16
IUPAC NameN-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H21FN6O5/c1-14(33)28-25-29-22(30-37-25)16-7-8-18(26)19-17(13-27-20(16)19)21(34)24(36)32-11-9-31(10-12-32)23(35)15-5-3-2-4-6-15/h2-8,13,27H,9-12H2,1H3,(H,28,29,30,33)
InChIKeyYNXZZSHMUFWAQL-UHFFFAOYSA-N
XLogP2.48
TPSA141.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide?
The IUPAC name of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide (CID 507904) is N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide is CC(=O)Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1.
What is the InChIKey of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide?
The InChIKey is YNXZZSHMUFWAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O5/c1-14(33)28-25-29-22(30-37-25)16-7-8-18(26)19-17(13-27-20(16)19)21(34)24(36)32-11-9-31(10-12-32)23(35)15-5-3-2-4-6-15/h2-8,13,27H,9-12H2,1H3,(H,28,29,30,33).
What are the key properties of N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide?
N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide has a molecular weight of 504.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetamide is sourced from PubChem (CID 507904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).