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

C26H25N3O3S — CID 55698143

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
SMILESCc1noc(CSc2ccccc2C(=O)NCc2ccccc2COCc2ccccc2)n1
InChIInChI=1S/C26H25N3O3S/c1-19-28-25(32-29-19)18-33-24-14-8-7-13-23(24)26(30)27-15-21-11-5-6-12-22(21)17-31-16-20-9-3-2-4-10-20/h2-14H,15-18H2,1H3,(H,27,30)
InChIKeyNPRJPMKPUIGZPI-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.32
Rot. Bonds10

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

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide (PubChem CID 55698143) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
PubChem CID55698143
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
SMILESCc1noc(CSc2ccccc2C(=O)NCc2ccccc2COCc2ccccc2)n1
InChIInChI=1S/C26H25N3O3S/c1-19-28-25(32-29-19)18-33-24-14-8-7-13-23(24)26(30)27-15-21-11-5-6-12-22(21)17-31-16-20-9-3-2-4-10-20/h2-14H,15-18H2,1H3,(H,27,30)
InChIKeyNPRJPMKPUIGZPI-UHFFFAOYSA-N
XLogP5.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 31927874
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[2-(2-methylphenyl)ethyl]benzamide
CID 33186980
N-[3-(methylamino)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119431497
N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 38076110
N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 33007347
N-[1-(2-methoxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 43043831
N-(2-bromophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 30390679
N-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 18154994
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 39509186
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 119446737
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8796677
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 36893386

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide (CID 55698143) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide is Cc1noc(CSc2ccccc2C(=O)NCc2ccccc2COCc2ccccc2)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
The InChIKey is NPRJPMKPUIGZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-19-28-25(32-29-19)18-33-24-14-8-7-13-23(24)26(30)27-15-21-11-5-6-12-22(21)17-31-16-20-9-3-2-4-10-20/h2-14H,15-18H2,1H3,(H,27,30).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55698143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).