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

C23H27N3O4S — CID 30659364

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccccc2SCc2noc(C)n2)cc1OCC
InChIInChI=1S/C23H27N3O4S/c1-4-28-19-11-10-17(14-20(19)29-5-2)12-13-24-23(27)18-8-6-7-9-21(18)31-15-22-25-16(3)30-26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,27)
InChIKeyVYAYRGFULVDTMT-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.44
Rot. Bonds11

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (PubChem CID 30659364) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
PubChem CID30659364
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCCOc1ccc(CCNC(=O)c2ccccc2SCc2noc(C)n2)cc1OCC
InChIInChI=1S/C23H27N3O4S/c1-4-28-19-11-10-17(14-20(19)29-5-2)12-13-24-23(27)18-8-6-7-9-21(18)31-15-22-25-16(3)30-26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,27)
InChIKeyVYAYRGFULVDTMT-UHFFFAOYSA-N
XLogP4.44
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46552470
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55543515
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 39509186
N-[(4-chlorophenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36701837
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-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
N-(4-butylphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46549403
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-(thiophen-2-ylmethyl)benzamide
CID 36943338
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(2-methyl-2-phenylpropyl)benzamide
CID 39702738

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (CID 30659364) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is CCOc1ccc(CCNC(=O)c2ccccc2SCc2noc(C)n2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is VYAYRGFULVDTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-28-19-11-10-17(14-20(19)29-5-2)12-13-24-23(27)18-8-6-7-9-21(18)31-15-22-25-16(3)30-26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 30659364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).