N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide

C21H23N3O2S — CID 46549403

IUPACN-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCCCCc1ccc(NC(=O)c2ccccc2SCc2noc(C)n2)cc1
InChIInChI=1S/C21H23N3O2S/c1-3-4-7-16-10-12-17(13-11-16)23-21(25)18-8-5-6-9-19(18)27-14-20-22-15(2)26-24-20/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,25)
InChIKeyWJZKJCRMFUBMNE-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.27
Rot. Bonds8

About N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide

N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (PubChem CID 46549403) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
PubChem CID46549403
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCCCCc1ccc(NC(=O)c2ccccc2SCc2noc(C)n2)cc1
InChIInChI=1S/C21H23N3O2S/c1-3-4-7-16-10-12-17(13-11-16)23-21(25)18-8-5-6-9-19(18)27-14-20-22-15(2)26-24-20/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,25)
InChIKeyWJZKJCRMFUBMNE-UHFFFAOYSA-N
XLogP5.27
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46530867
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 37085449
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36653747
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 37095800
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55530532
N-[(4-chlorophenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36701837
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 32894478
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55530450
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 71943116
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55591110
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 30659364

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (CID 46549403) is N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is CCCCc1ccc(NC(=O)c2ccccc2SCc2noc(C)n2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is WJZKJCRMFUBMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-4-7-16-10-12-17(13-11-16)23-21(25)18-8-5-6-9-19(18)27-14-20-22-15(2)26-24-20/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,25).
What are the key properties of N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 381.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 46549403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).