N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

C16H21N4O3S+ — CID 7502167

IUPACN-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC[NH+]2CCOCC2)o1)c1ccccc1
InChIInChI=1S/C16H20N4O3S/c21-15(13-4-2-1-3-5-13)17-12-14-18-19-16(23-14)24-11-8-20-6-9-22-10-7-20/h1-5H,6-12H2,(H,17,21)/p+1
InChIKeyMVXBFTBWEQFQGX-UHFFFAOYSA-O
MW349.44 g/mol
LogP0.01
Rot. Bonds7

About N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 7502167) has the molecular formula C16H21N4O3S+ and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID7502167
Molecular FormulaC16H21N4O3S+
Molecular Weight349.44 g/mol
Exact Mass349.13
IUPAC NameN-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nnc(SCC[NH+]2CCOCC2)o1)c1ccccc1
InChIInChI=1S/C16H20N4O3S/c21-15(13-4-2-1-3-5-13)17-12-14-18-19-16(23-14)24-11-8-20-6-9-22-10-7-20/h1-5H,6-12H2,(H,17,21)/p+1
InChIKeyMVXBFTBWEQFQGX-UHFFFAOYSA-O
XLogP0.01
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 7502167) is N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(NCc1nnc(SCC[NH+]2CCOCC2)o1)c1ccccc1.
What is the InChIKey of N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is MVXBFTBWEQFQGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O3S/c21-15(13-4-2-1-3-5-13)17-12-14-18-19-16(23-14)24-11-8-20-6-9-22-10-7-20/h1-5H,6-12H2,(H,17,21)/p+1.
What are the key properties of N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 349.44 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 7502167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).