1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone

C19H25N3O4S — CID 97345557

IUPAC1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CCCCC[C@H]1c1noc(-c2ccccc2)n1
InChIInChI=1S/C19H25N3O4S/c1-2-13-27(24,25)14-17(23)22-12-8-4-7-11-16(22)18-20-19(26-21-18)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3/t16-/m0/s1
InChIKeyNVJKGCBTGWWCSW-INIZCTEOSA-N
MW391.49 g/mol
LogP3.01
Rot. Bonds6

About 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone

1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone (PubChem CID 97345557) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
PubChem CID97345557
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CCCCC[C@H]1c1noc(-c2ccccc2)n1
InChIInChI=1S/C19H25N3O4S/c1-2-13-27(24,25)14-17(23)22-12-8-4-7-11-16(22)18-20-19(26-21-18)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3/t16-/m0/s1
InChIKeyNVJKGCBTGWWCSW-INIZCTEOSA-N
XLogP3.01
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-oxo-2-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 97345599
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 99782210
(2S)-N,N-dimethyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-sulfonamide
CID 97344897
N,N-dimethyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-sulfonamide
CID 75474761
1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
CID 167859394
2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 120552919
6-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyridine-3-carboxamide
CID 97345604
N-(oxan-4-yl)-2-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]acetamide
CID 75474704
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
5-[3-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 68686393
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
1-[2-[5-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687337

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone?
The IUPAC name of 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone (CID 97345557) is 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone.
What is the SMILES notation for 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone?
The canonical SMILES for 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone is CCCS(=O)(=O)CC(=O)N1CCCCC[C@H]1c1noc(-c2ccccc2)n1.
What is the InChIKey of 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone?
The InChIKey is NVJKGCBTGWWCSW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-13-27(24,25)14-17(23)22-12-8-4-7-11-16(22)18-20-19(26-21-18)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone?
1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone has a molecular weight of 391.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone is sourced from PubChem (CID 97345557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).