1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

C26H31N3O5S — CID 43031883

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1
InChIInChI=1S/C26H31N3O5S/c1-19-7-12-22(13-8-19)26-28-27-25(34-26)20(2)33-24(30)16-11-21-9-14-23(15-10-21)35(31,32)29-17-5-3-4-6-18-29/h7-10,12-15,20H,3-6,11,16-18H2,1-2H3
InChIKeyIGZRKZHPLRNWNE-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.85
Rot. Bonds8

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (PubChem CID 43031883) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
PubChem CID43031883
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1
InChIInChI=1S/C26H31N3O5S/c1-19-7-12-22(13-8-19)26-28-27-25(34-26)20(2)33-24(30)16-11-21-9-14-23(15-10-21)35(31,32)29-17-5-3-4-6-18-29/h7-10,12-15,20H,3-6,11,16-18H2,1-2H3
InChIKeyIGZRKZHPLRNWNE-UHFFFAOYSA-N
XLogP4.85
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 134049828
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-chlorophenyl)propanoate
CID 31012201
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525294
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55389999
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761529
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
N-[(2S)-butan-2-yl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898468

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (CID 43031883) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is Cc1ccc(-c2nnc(C(C)OC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The InChIKey is IGZRKZHPLRNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-19-7-12-22(13-8-19)26-28-27-25(34-26)20(2)33-24(30)16-11-21-9-14-23(15-10-21)35(31,32)29-17-5-3-4-6-18-29/h7-10,12-15,20H,3-6,11,16-18H2,1-2H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate has a molecular weight of 497.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 43031883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).