N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C20H22N4O4S — CID 55686757

IUPACN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CCCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C20H22N4O4S/c1-24(13-17(25)21-14-6-3-7-15(12-14)27-2)19(26)10-4-9-18-22-20(23-28-18)16-8-5-11-29-16/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,21,25)
InChIKeyVFVPYOVPVRYRKO-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.23
Rot. Bonds9

About N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 55686757) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID55686757
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CCCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C20H22N4O4S/c1-24(13-17(25)21-14-6-3-7-15(12-14)27-2)19(26)10-4-9-18-22-20(23-28-18)16-8-5-11-29-16/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,21,25)
InChIKeyVFVPYOVPVRYRKO-UHFFFAOYSA-N
XLogP3.23
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 15990412
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 43022493
N-methyl-3-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzamide
CID 38924123
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18111191
N-(3-methoxyphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3160339
N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide
CID 55690826
N-[4-(dimethylamino)-3,5-difluorophenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55862290
N-(3-methylsulfanylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17482609
2-methoxy-N-[3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]acetamide
CID 39998932
N-(4,5-dimethoxy-2-methylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38910698
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55800668
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide;hydrochloride
CID 119656857

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 55686757) is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is COc1cccc(NC(=O)CN(C)C(=O)CCCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is VFVPYOVPVRYRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-24(13-17(25)21-14-6-3-7-15(12-14)27-2)19(26)10-4-9-18-22-20(23-28-18)16-8-5-11-29-16/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 414.49 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 55686757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).