1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C23H24ClN3O5S — CID 55384454

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H24ClN3O5S/c1-16(21-25-26-22(32-21)17-9-5-4-6-10-17)31-23(28)18-11-12-19(24)20(15-18)33(29,30)27-13-7-2-3-8-14-27/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3
InChIKeyXOLNXBGIQTYOEW-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.87
Rot. Bonds6

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 55384454) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID55384454
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H24ClN3O5S/c1-16(21-25-26-22(32-21)17-9-5-4-6-10-17)31-23(28)18-11-12-19(24)20(15-18)33(29,30)27-13-7-2-3-8-14-27/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3
InChIKeyXOLNXBGIQTYOEW-UHFFFAOYSA-N
XLogP4.87
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525294
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31012513
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 55384454) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is XOLNXBGIQTYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-16(21-25-26-22(32-21)17-9-5-4-6-10-17)31-23(28)18-11-12-19(24)20(15-18)33(29,30)27-13-7-2-3-8-14-27/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 489.98 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 55384454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).