N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

C21H22N4O4S — CID 4154094

IUPACN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-14-4-8-16(9-5-14)23-18(26)13-30-21-25-24-19(29-21)12-22-20(27)15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyWHJAXBZKFILFPB-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.30
Rot. Bonds9

About N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (PubChem CID 4154094) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
PubChem CID4154094
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-14-4-8-16(9-5-14)23-18(26)13-30-21-25-24-19(29-21)12-22-20(27)15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyWHJAXBZKFILFPB-UHFFFAOYSA-N
XLogP3.30
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502143
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 5095431
ethyl 4-[[2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 34883175
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
N-(4-acetylphenyl)-2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658769
N-[4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7800791
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
N-(3,5-dimethoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4272884
ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 986355

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (CID 4154094) is N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)cc1.
What is the InChIKey of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is WHJAXBZKFILFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-14-4-8-16(9-5-14)23-18(26)13-30-21-25-24-19(29-21)12-22-20(27)15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4154094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).