5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide

C22H19N3O3S2 — CID 53119527

IUPAC5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2nc(-c3ccc(C(=O)NCc4ccc(SC)cc4)s3)no2)cc1
InChIInChI=1S/C22H19N3O3S2/c1-27-16-7-5-15(6-8-16)22-24-20(25-28-22)18-11-12-19(30-18)21(26)23-13-14-3-9-17(29-2)10-4-14/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyYDZNTQNJGQRWED-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.13
Rot. Bonds7

About 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide

5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 53119527) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
PubChem CID53119527
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2nc(-c3ccc(C(=O)NCc4ccc(SC)cc4)s3)no2)cc1
InChIInChI=1S/C22H19N3O3S2/c1-27-16-7-5-15(6-8-16)22-24-20(25-28-22)18-11-12-19(30-18)21(26)23-13-14-3-9-17(29-2)10-4-14/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyYDZNTQNJGQRWED-UHFFFAOYSA-N
XLogP5.13
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethylphenyl)methyl]-5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxamide
CID 46388416
N-[(4-fluorophenyl)methyl]-5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxamide
CID 53119626
5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 53119582
5-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 46083095
5-ethyl-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 47114692
N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
4-[2-(4-methoxyphenoxy)pyrimidin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 53116683
N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 7959658
N-(3-ethoxypropyl)-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide
CID 53119566
methyl 5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxylate
CID 14871953
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 25238116
N-[(4-methoxyphenyl)methyl]-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25238050

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide (CID 53119527) is 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide is COc1ccc(-c2nc(-c3ccc(C(=O)NCc4ccc(SC)cc4)s3)no2)cc1.
What is the InChIKey of 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is YDZNTQNJGQRWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-27-16-7-5-15(6-8-16)22-24-20(25-28-22)18-11-12-19(30-18)21(26)23-13-14-3-9-17(29-2)10-4-14/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 53119527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).