2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole

C20H21N3O4S — CID 53175909

IUPAC2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole
SMILESO=S(=O)(c1cc(-c2nnc(C3CCCC3)o2)co1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O4S/c24-28(25,23-10-9-14-5-1-4-8-16(14)12-23)18-11-17(13-26-18)20-22-21-19(27-20)15-6-2-3-7-15/h1,4-5,8,11,13,15H,2-3,6-7,9-10,12H2
InChIKeyQHKLSBCUMDPKAR-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.73
Rot. Bonds4

About 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole

2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole (PubChem CID 53175909) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole
PubChem CID53175909
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole
SMILESO=S(=O)(c1cc(-c2nnc(C3CCCC3)o2)co1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O4S/c24-28(25,23-10-9-14-5-1-4-8-16(14)12-23)18-11-17(13-26-18)20-22-21-19(27-20)15-6-2-3-7-15/h1,4-5,8,11,13,15H,2-3,6-7,9-10,12H2
InChIKeyQHKLSBCUMDPKAR-UHFFFAOYSA-N
XLogP3.73
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole (CID 53175909) is 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole is O=S(=O)(c1cc(-c2nnc(C3CCCC3)o2)co1)N1CCc2ccccc2C1.
What is the InChIKey of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole?
The InChIKey is QHKLSBCUMDPKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-28(25,23-10-9-14-5-1-4-8-16(14)12-23)18-11-17(13-26-18)20-22-21-19(27-20)15-6-2-3-7-15/h1,4-5,8,11,13,15H,2-3,6-7,9-10,12H2.
What are the key properties of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole?
2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole has a molecular weight of 399.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)furan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 53175909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).