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

C25H23N3O3S — CID 39509186

IUPAC2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCc2ccc(COc3ccccc3)cc2)no1
InChIInChI=1S/C25H23N3O3S/c1-18-27-24(28-31-18)17-32-23-10-6-5-9-22(23)25(29)26-15-19-11-13-20(14-12-19)16-30-21-7-3-2-4-8-21/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyDKLABIUOBBFUSW-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.18
Rot. Bonds9

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

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide (PubChem CID 39509186) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
PubChem CID39509186
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCc2ccc(COc3ccccc3)cc2)no1
InChIInChI=1S/C25H23N3O3S/c1-18-27-24(28-31-18)17-32-23-10-6-5-9-22(23)25(29)26-15-19-11-13-20(14-12-19)16-30-21-7-3-2-4-8-21/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyDKLABIUOBBFUSW-UHFFFAOYSA-N
XLogP5.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(thiophen-2-ylmethyl)benzamide
CID 36943338
N'-(4-ethoxybenzoyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzohydrazide
CID 36897572
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 46552087
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(2-methyl-2-phenylpropyl)benzamide
CID 39702738
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 30659364
N-[2-(tert-butylamino)-2-oxoethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 134025623
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 60557369
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 46419788
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46551445
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[1-(4-phenylphenyl)ethyl]benzamide
CID 42941720
N-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 55543102

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide (CID 39509186) is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NCc2ccc(COc3ccccc3)cc2)no1.
What is the InChIKey of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The InChIKey is DKLABIUOBBFUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-18-27-24(28-31-18)17-32-23-10-6-5-9-22(23)25(29)26-15-19-11-13-20(14-12-19)16-30-21-7-3-2-4-8-21/h2-14H,15-17H2,1H3,(H,26,29).
What are the key properties of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 39509186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).