5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide

C26H30F2N4O4S — CID 118262938

IUPAC5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide
SMILESCNC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2cc(F)cc(F)c2)CC3)noc1C(C)(C)C
InChIInChI=1S/C26H30F2N4O4S/c1-15(17-10-19(27)13-20(28)11-17)32-9-8-16-6-7-21(12-18(16)14-32)37(34,35)31-24-22(25(33)29-5)23(36-30-24)26(2,3)4/h6-7,10-13,15H,8-9,14H2,1-5H3,(H,29,33)(H,30,31)/t15-/m1/s1
InChIKeyVLFRDVAXBIJLFW-OAHLLOKOSA-N
MW532.61 g/mol
LogP4.53
Rot. Bonds6

About 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide

5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide (PubChem CID 118262938) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide
PubChem CID118262938
Molecular FormulaC26H30F2N4O4S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide
SMILESCNC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2cc(F)cc(F)c2)CC3)noc1C(C)(C)C
InChIInChI=1S/C26H30F2N4O4S/c1-15(17-10-19(27)13-20(28)11-17)32-9-8-16-6-7-21(12-18(16)14-32)37(34,35)31-24-22(25(33)29-5)23(36-30-24)26(2,3)4/h6-7,10-13,15H,8-9,14H2,1-5H3,(H,29,33)(H,30,31)/t15-/m1/s1
InChIKeyVLFRDVAXBIJLFW-OAHLLOKOSA-N
XLogP4.53
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[(1R)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 118262964
N-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 123405658
2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[5-[(E)-prop-1-enyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 118263042
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[(1R)-1-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 118262933
5-tert-butyl-4-chloro-3-[[2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole;5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-N-methyl-1,2-oxazole-4-carboxamide;5-tert-butyl-3-[[2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-methyl-1,2-oxazole;5-tert-butyl-4-ethyl-3-[[2-[(6-ethyl-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole;5-tert-butyl-3-[[2-[(6-ethyl-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-propyl-1,2-oxazole;2-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-(5-propylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-N-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;ethyl 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazole-4-carboxylate
CID 158942503
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
N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-2-[6-(2-methoxyethoxy)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 118262958
5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole
CID 147171203
4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole
CID 149282430
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 140831135
N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 144893859
5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine
CID 144893881

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide (CID 118262938) is 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide is CNC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2cc(F)cc(F)c2)CC3)noc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VLFRDVAXBIJLFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c1-15(17-10-19(27)13-20(28)11-17)32-9-8-16-6-7-21(12-18(16)14-32)37(34,35)31-24-22(25(33)29-5)23(36-30-24)26(2,3)4/h6-7,10-13,15H,8-9,14H2,1-5H3,(H,29,33)(H,30,31)/t15-/m1/s1.
What are the key properties of 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide?
5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[2-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-N-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 118262938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).