[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate

C17H14BrN3O4 — CID 9202698

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3cncc(Br)c3)o2)cc1
InChIInChI=1S/C17H14BrN3O4/c1-10(24-17(22)12-7-13(18)9-19-8-12)15-20-21-16(25-15)11-3-5-14(23-2)6-4-11/h3-10H,1-2H3/t10-/m0/s1
InChIKeyIGCPNQYCTBIRDQ-JTQLQIEISA-N
MW404.22 g/mol
LogP3.82
Rot. Bonds5

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 9202698) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
PubChem CID9202698
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3cncc(Br)c3)o2)cc1
InChIInChI=1S/C17H14BrN3O4/c1-10(24-17(22)12-7-13(18)9-19-8-12)15-20-21-16(25-15)11-3-5-14(23-2)6-4-11/h3-10H,1-2H3/t10-/m0/s1
InChIKeyIGCPNQYCTBIRDQ-JTQLQIEISA-N
XLogP3.82
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate
CID 9203278
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808670
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1,3-benzothiazole-6-carboxylate
CID 18201347
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644461

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate (CID 9202698) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate is COc1ccc(-c2nnc([C@H](C)OC(=O)c3cncc(Br)c3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is IGCPNQYCTBIRDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-10(24-17(22)12-7-13(18)9-19-8-12)15-20-21-16(25-15)11-3-5-14(23-2)6-4-11/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 404.22 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 9202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).