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

C25H29N3O5S — CID 42988742

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCc1ccc(-c2noc(COC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1
InChIInChI=1S/C25H29N3O5S/c1-19-6-11-21(12-7-19)25-26-23(33-27-25)18-32-24(29)15-10-20-8-13-22(14-9-20)34(30,31)28-16-4-2-3-5-17-28/h6-9,11-14H,2-5,10,15-18H2,1H3
InChIKeyBJQSOKNMTNZEFE-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.29
Rot. Bonds8

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

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (PubChem CID 42988742) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
PubChem CID42988742
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCc1ccc(-c2noc(COC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1
InChIInChI=1S/C25H29N3O5S/c1-19-6-11-21(12-7-19)25-26-23(33-27-25)18-32-24(29)15-10-20-8-13-22(14-9-20)34(30,31)28-16-4-2-3-5-17-28/h6-9,11-14H,2-5,10,15-18H2,1H3
InChIKeyBJQSOKNMTNZEFE-UHFFFAOYSA-N
XLogP4.29
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate with MolForge

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Related Compounds

5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55486899
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 60597298
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27862054
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824841
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (CID 42988742) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is Cc1ccc(-c2noc(COC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The InChIKey is BJQSOKNMTNZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-19-6-11-21(12-7-19)25-26-23(33-27-25)18-32-24(29)15-10-20-8-13-22(14-9-20)34(30,31)28-16-4-2-3-5-17-28/h6-9,11-14H,2-5,10,15-18H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate has a molecular weight of 483.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 42988742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).