5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide

C22H23F2N5O3S — CID 155418220

IUPAC5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
SMILESCCNC(=O)c1noc(NS(=O)c2ccc3c(c2)CN(C(C)c2cc(F)cc(F)c2)CC3)n1
InChIInChI=1S/C22H23F2N5O3S/c1-3-25-21(30)20-26-22(32-27-20)28-33(31)19-5-4-14-6-7-29(12-16(14)10-19)13(2)15-8-17(23)11-18(24)9-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyULRQNMDIYSUNKJ-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.35
Rot. Bonds7

About 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide

5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 155418220) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID155418220
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC Name5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
SMILESCCNC(=O)c1noc(NS(=O)c2ccc3c(c2)CN(C(C)c2cc(F)cc(F)c2)CC3)n1
InChIInChI=1S/C22H23F2N5O3S/c1-3-25-21(30)20-26-22(32-27-20)28-33(31)19-5-4-14-6-7-29(12-16(14)10-19)13(2)15-8-17(23)11-18(24)9-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyULRQNMDIYSUNKJ-UHFFFAOYSA-N
XLogP3.35
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide (CID 155418220) is 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide is CCNC(=O)c1noc(NS(=O)c2ccc3c(c2)CN(C(C)c2cc(F)cc(F)c2)CC3)n1.
What is the InChIKey of 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ULRQNMDIYSUNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c1-3-25-21(30)20-26-22(32-27-20)28-33(31)19-5-4-14-6-7-29(12-16(14)10-19)13(2)15-8-17(23)11-18(24)9-15/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinylamino]-N-ethyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 155418220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).