N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide

C22H25FN4O3 — CID 60542237

IUPACN-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide
SMILESCCCCc1noc(C(C)Nc2ccc(OC)c(NC(=O)c3cccc(F)c3)c2)n1
InChIInChI=1S/C22H25FN4O3/c1-4-5-9-20-26-22(30-27-20)14(2)24-17-10-11-19(29-3)18(13-17)25-21(28)15-7-6-8-16(23)12-15/h6-8,10-14,24H,4-5,9H2,1-3H3,(H,25,28)
InChIKeyZDDJHALYMSZQRC-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.99
Rot. Bonds9

About N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide

N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide (PubChem CID 60542237) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide
PubChem CID60542237
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC NameN-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide
SMILESCCCCc1noc(C(C)Nc2ccc(OC)c(NC(=O)c3cccc(F)c3)c2)n1
InChIInChI=1S/C22H25FN4O3/c1-4-5-9-20-26-22(30-27-20)14(2)24-17-10-11-19(29-3)18(13-17)25-21(28)15-7-6-8-16(23)12-15/h6-8,10-14,24H,4-5,9H2,1-3H3,(H,25,28)
InChIKeyZDDJHALYMSZQRC-UHFFFAOYSA-N
XLogP4.99
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide?
The IUPAC name of N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide (CID 60542237) is N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide is CCCCc1noc(C(C)Nc2ccc(OC)c(NC(=O)c3cccc(F)c3)c2)n1.
What is the InChIKey of N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide?
The InChIKey is ZDDJHALYMSZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-4-5-9-20-26-22(30-27-20)14(2)24-17-10-11-19(29-3)18(13-17)25-21(28)15-7-6-8-16(23)12-15/h6-8,10-14,24H,4-5,9H2,1-3H3,(H,25,28).
What are the key properties of N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide?
N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide has a molecular weight of 412.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide is sourced from PubChem (CID 60542237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).