N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

C23H21N3O5S — CID 54293615

IUPACN-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(Cc3ccccc3NC(=O)c3cccs3)C(=O)OC2)cc1OC
InChIInChI=1S/C23H21N3O5S/c1-29-19-10-9-15(12-20(19)30-2)18-14-31-23(28)26(25-18)13-16-6-3-4-7-17(16)24-22(27)21-8-5-11-32-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyRZGBLNMMHKOPMF-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.37
Rot. Bonds7

About N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 54293615) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID54293615
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(Cc3ccccc3NC(=O)c3cccs3)C(=O)OC2)cc1OC
InChIInChI=1S/C23H21N3O5S/c1-29-19-10-9-15(12-20(19)30-2)18-14-31-23(28)26(25-18)13-16-6-3-4-7-17(16)24-22(27)21-8-5-11-32-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyRZGBLNMMHKOPMF-UHFFFAOYSA-N
XLogP4.37
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]thiophene-2-carboxamide
CID 54073612
N-[2-[[5-(3,4-dimethoxyphenyl)-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-3-carboxamide
CID 141055171
N-[2-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54469571
N-[3-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]-1,2-oxazole-5-carboxamide
CID 67612754
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
CID 54350462
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]thiophene-2-carboxamide
CID 1495772
N-[2-(chloromethyl)phenyl]thiophene-2-carboxamide
CID 114298046
N-(2-carbamoyl-3-methoxyphenyl)thiophene-2-carboxamide
CID 177168105
N-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3874381
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
N-(2,5-dimethoxyphenyl)-2-(thiophene-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 90515404

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (CID 54293615) is N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is COc1ccc(C2=NN(Cc3ccccc3NC(=O)c3cccs3)C(=O)OC2)cc1OC.
What is the InChIKey of N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is RZGBLNMMHKOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-29-19-10-9-15(12-20(19)30-2)18-14-31-23(28)26(25-18)13-16-6-3-4-7-17(16)24-22(27)21-8-5-11-32-21/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 54293615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).