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

C22H25ClN4O4S — CID 100594125

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O
InChIInChI=1S/C22H25ClN4O4S/c1-16-7-4-5-8-19(16)27(32(3,29)30)14-6-9-21(28)26(2)15-20-24-22(25-31-20)17-10-12-18(23)13-11-17/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3
InChIKeyWWFKTFNVINFDQH-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.90
Rot. Bonds9

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

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100594125) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100594125
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O
InChIInChI=1S/C22H25ClN4O4S/c1-16-7-4-5-8-19(16)27(32(3,29)30)14-6-9-21(28)26(2)15-20-24-22(25-31-20)17-10-12-18(23)13-11-17/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3
InChIKeyWWFKTFNVINFDQH-UHFFFAOYSA-N
XLogP3.90
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenylbutanamide
CID 8874898
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropanamide
CID 8836361
N-ethyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 100764104
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100754342
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
CID 86833646
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-methylsulfanylbenzamide
CID 7709412
2-(methanesulfonamido)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 70716129
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)-N-methylacetamide
CID 8875008
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
2-(4-chloro-2-methylphenoxy)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8874480

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 100594125) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is WWFKTFNVINFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-16-7-4-5-8-19(16)27(32(3,29)30)14-6-9-21(28)26(2)15-20-24-22(25-31-20)17-10-12-18(23)13-11-17/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 476.99 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100594125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).