3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen

C61H61N15O5S3 — CID 158762161

IUPAC3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen
SMILESC=C(c1ccc(-c2cnc(C)c(-c3nnc(-c4cccc(N)c4)o3)n2)cc1)N(C)C.Cc1ncc(-c2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1nnc(-c2cc(C#N)cs2)o1.Cc1ncc(-c2ccccc2)nc1-c1nnc(-c2cccs2)o1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H22N6O.C21H17N5O3S2.C17H12N4OS.5H2/c1-14-21(23-28-27-22(30-23)18-6-5-7-19(24)12-18)26-20(13-25-14)17-10-8-16(9-11-17)15(2)29(3)4;1-12(2)31(27,28)16-6-4-15(5-7-16)17-10-23-13(3)19(24-17)21-26-25-20(29-21)18-8-14(9-22)11-30-18;1-11-15(17-21-20-16(22-17)14-8-5-9-23-14)19-13(10-18-11)12-6-3-2-4-7-12;;;;;/h5-13H,2,24H2,1,3-4H3;4-8,10-12H,1-3H3;2-10H,1H3;5*1H
InChIKeyIOUSDCPAJCWXLR-UHFFFAOYSA-N
MW1180.46 g/mol
LogP14.03
Rot. Bonds13

About 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen

3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen (PubChem CID 158762161) has the molecular formula C61H61N15O5S3 and a molecular weight of 1180.46 g/mol. Its IUPAC name is 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen
PubChem CID158762161
Molecular FormulaC61H61N15O5S3
Molecular Weight1180.46 g/mol
Exact Mass1179.41
IUPAC Name3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen
SMILESC=C(c1ccc(-c2cnc(C)c(-c3nnc(-c4cccc(N)c4)o3)n2)cc1)N(C)C.Cc1ncc(-c2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1nnc(-c2cc(C#N)cs2)o1.Cc1ncc(-c2ccccc2)nc1-c1nnc(-c2cccs2)o1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H22N6O.C21H17N5O3S2.C17H12N4OS.5H2/c1-14-21(23-28-27-22(30-23)18-6-5-7-19(24)12-18)26-20(13-25-14)17-10-8-16(9-11-17)15(2)29(3)4;1-12(2)31(27,28)16-6-4-15(5-7-16)17-10-23-13(3)19(24-17)21-26-25-20(29-21)18-8-14(9-22)11-30-18;1-11-15(17-21-20-16(22-17)14-8-5-9-23-14)19-13(10-18-11)12-6-3-2-4-7-12;;;;;/h5-13H,2,24H2,1,3-4H3;4-8,10-12H,1-3H3;2-10H,1H3;5*1H
InChIKeyIOUSDCPAJCWXLR-UHFFFAOYSA-N
XLogP14.03
TPSA281.29 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.46
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen?
The IUPAC name of 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen (CID 158762161) is 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen.
What is the SMILES notation for 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen?
The canonical SMILES for 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen is C=C(c1ccc(-c2cnc(C)c(-c3nnc(-c4cccc(N)c4)o3)n2)cc1)N(C)C.Cc1ncc(-c2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1nnc(-c2cc(C#N)cs2)o1.Cc1ncc(-c2ccccc2)nc1-c1nnc(-c2cccs2)o1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen?
The InChIKey is IOUSDCPAJCWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O.C21H17N5O3S2.C17H12N4OS.5H2/c1-14-21(23-28-27-22(30-23)18-6-5-7-19(24)12-18)26-20(13-25-14)17-10-8-16(9-11-17)15(2)29(3)4;1-12(2)31(27,28)16-6-4-15(5-7-16)17-10-23-13(3)19(24-17)21-26-25-20(29-21)18-8-14(9-22)11-30-18;1-11-15(17-21-20-16(22-17)14-8-5-9-23-14)19-13(10-18-11)12-6-3-2-4-7-12;;;;;/h5-13H,2,24H2,1,3-4H3;4-8,10-12H,1-3H3;2-10H,1H3;5*1H.
What are the key properties of 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen?
3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen has a molecular weight of 1180.46 g/mol, XLogP of 14.03, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[4-[1-(dimethylamino)ethenyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline;2-(3-methyl-6-phenylpyrazin-2-yl)-5-thiophen-2-yl-1,3,4-oxadiazole;5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbonitrile;molecular hydrogen is sourced from PubChem (CID 158762161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).