3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole

C18H24N4O3S — CID 126853640

IUPAC3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(N1CCCCCC1)N1CC(c2ccccc2)C(c2ncon2)C1
InChIInChI=1S/C18H24N4O3S/c23-26(24,21-10-6-1-2-7-11-21)22-12-16(15-8-4-3-5-9-15)17(13-22)18-19-14-25-20-18/h3-5,8-9,14,16-17H,1-2,6-7,10-13H2
InChIKeyXNEDIUQOSVYCBP-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.37
Rot. Bonds4

About 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole

3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 126853640) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID126853640
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(N1CCCCCC1)N1CC(c2ccccc2)C(c2ncon2)C1
InChIInChI=1S/C18H24N4O3S/c23-26(24,21-10-6-1-2-7-11-21)22-12-16(15-8-4-3-5-9-15)17(13-22)18-19-14-25-20-18/h3-5,8-9,14,16-17H,1-2,6-7,10-13H2
InChIKeyXNEDIUQOSVYCBP-UHFFFAOYSA-N
XLogP2.37
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole (CID 126853640) is 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(N1CCCCCC1)N1CC(c2ccccc2)C(c2ncon2)C1.
What is the InChIKey of 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is XNEDIUQOSVYCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c23-26(24,21-10-6-1-2-7-11-21)22-12-16(15-8-4-3-5-9-15)17(13-22)18-19-14-25-20-18/h3-5,8-9,14,16-17H,1-2,6-7,10-13H2.
What are the key properties of 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 376.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 126853640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).