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

C21H26N4O4S2 — CID 100764104

IUPACN-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESCCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C21H26N4O4S2/c1-4-24(15-19-22-21(23-29-19)18-11-8-14-30-18)20(26)12-7-13-25(31(3,27)28)17-10-6-5-9-16(17)2/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3
InChIKeyJEDQNMLCQHUMDG-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.70
Rot. Bonds10

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

N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (PubChem CID 100764104) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound NameN-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
PubChem CID100764104
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC NameN-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESCCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C21H26N4O4S2/c1-4-24(15-19-22-21(23-29-19)18-11-8-14-30-18)20(26)12-7-13-25(31(3,27)28)17-10-6-5-9-16(17)2/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3
InChIKeyJEDQNMLCQHUMDG-UHFFFAOYSA-N
XLogP3.70
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100594125
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 111596630
(2R)-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100742857
N-(2-methylphenyl)-2-[propyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 38176764
2-(2,4-dimethylphenoxy)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 132661088
N-methyl-2-(N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132666214
N-(3-aminopropyl)-N-benzyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 120649292
N-ethyl-2-naphthalen-1-yloxy-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 132666684
N-ethyl-1-ethylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 50946254
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
CID 62820836
N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]-2-thiophen-2-ylacetamide
CID 113068548
2-[2-methoxyethyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119189502

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The IUPAC name of N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (CID 100764104) is N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.
What is the SMILES notation for N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The canonical SMILES for N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The InChIKey is JEDQNMLCQHUMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-4-24(15-19-22-21(23-29-19)18-11-8-14-30-18)20(26)12-7-13-25(31(3,27)28)17-10-6-5-9-16(17)2/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3.
What are the key properties of N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide has a molecular weight of 462.60 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 100764104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).