N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide

C23H23N3O4S — CID 46394539

IUPACN-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
SMILESCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H23N3O4S/c1-16-23(24-17(2)27)22(30-25-16)12-9-18-7-10-21(11-8-18)31(28,29)26-14-13-19-5-3-4-6-20(19)15-26/h3-12H,13-15H2,1-2H3,(H,24,27)/b12-9-
InChIKeyRMSUIRIHUMFCLP-XFXZXTDPSA-N
MW437.52 g/mol
LogP3.86
Rot. Bonds5

About N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide

N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide (PubChem CID 46394539) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
PubChem CID46394539
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
SMILESCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H23N3O4S/c1-16-23(24-17(2)27)22(30-25-16)12-9-18-7-10-21(11-8-18)31(28,29)26-14-13-19-5-3-4-6-20(19)15-26/h3-12H,13-15H2,1-2H3,(H,24,27)/b12-9-
InChIKeyRMSUIRIHUMFCLP-XFXZXTDPSA-N
XLogP3.86
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(Z)-2-[4-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394537
ethyl 1-[4-[(Z)-2-(4-acetamido-3-methyl-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 46394524
N-[3-methyl-5-[(Z)-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethenyl]-1,2-oxazol-4-yl]propanamide
CID 50839020
N-[5-[(Z)-2-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50839226
N-[5-[(Z)-2-[4-(benzylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394574
N-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 102083078
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
N-[5-[(Z)-2-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394527
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 20858470
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
CID 110410978
N-[5-[(Z)-2-[4-(ethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]cyclopropanecarboxamide
CID 46394651

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The IUPAC name of N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide (CID 46394539) is N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide.
What is the SMILES notation for N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The canonical SMILES for N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide is CC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The InChIKey is RMSUIRIHUMFCLP-XFXZXTDPSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16-23(24-17(2)27)22(30-25-16)12-9-18-7-10-21(11-8-18)31(28,29)26-14-13-19-5-3-4-6-20(19)15-26/h3-12H,13-15H2,1-2H3,(H,24,27)/b12-9-.
What are the key properties of N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide is sourced from PubChem (CID 46394539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).