[5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate

C24H19BrFN3O4 — CID 155968292

IUPAC[5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc3cc(Br)ccc3c2)o1
InChIInChI=1S/C24H19BrFN3O4/c25-19-8-5-16-12-18(4-3-17(16)13-19)24-29-28-21(33-24)14-32-22(30)2-1-11-27-23(31)15-6-9-20(26)10-7-15/h3-10,12-13H,1-2,11,14H2,(H,27,31)
InChIKeyRNAGYCPAMSHFEP-UHFFFAOYSA-N
MW512.34 g/mol
LogP5.04
Rot. Bonds8

About [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate

[5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate (PubChem CID 155968292) has the molecular formula C24H19BrFN3O4 and a molecular weight of 512.34 g/mol. Its IUPAC name is [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate
PubChem CID155968292
Molecular FormulaC24H19BrFN3O4
Molecular Weight512.34 g/mol
Exact Mass511.05
IUPAC Name[5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc3cc(Br)ccc3c2)o1
InChIInChI=1S/C24H19BrFN3O4/c25-19-8-5-16-12-18(4-3-17(16)13-19)24-29-28-21(33-24)14-32-22(30)2-1-11-27-23(31)15-6-9-20(26)10-7-15/h3-10,12-13H,1-2,11,14H2,(H,27,31)
InChIKeyRNAGYCPAMSHFEP-UHFFFAOYSA-N
XLogP5.04
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(4-chlorobenzoyl)amino]propanoate
CID 30518885
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 166183592
4-fluoro-N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321819
N-(3-amino-3-oxopropyl)-6-bromonaphthalene-2-carboxamide
CID 91636090
(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 30398870
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697
methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 115960711
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 35779425
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750

Frequently Asked Questions

What is the IUPAC name of [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate?
The IUPAC name of [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate (CID 155968292) is [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate.
What is the SMILES notation for [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate?
The canonical SMILES for [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate is O=C(CCCNC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc3cc(Br)ccc3c2)o1.
What is the InChIKey of [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate?
The InChIKey is RNAGYCPAMSHFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3O4/c25-19-8-5-16-12-18(4-3-17(16)13-19)24-29-28-21(33-24)14-32-22(30)2-1-11-27-23(31)15-6-9-20(26)10-7-15/h3-10,12-13H,1-2,11,14H2,(H,27,31).
What are the key properties of [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate?
[5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate has a molecular weight of 512.34 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorobenzoyl)amino]butanoate is sourced from PubChem (CID 155968292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).