3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione

C21H24N4O4S2 — CID 2375552

IUPAC3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S
InChIInChI=1S/C21H24N4O4S2/c1-23(15-17-6-3-2-4-7-17)16-25-21(30)29-20(22-25)18-8-5-9-19(14-18)31(26,27)24-10-12-28-13-11-24/h2-9,14H,10-13,15-16H2,1H3
InChIKeyVQVRCLPFZIYYNF-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.98
Rot. Bonds7

About 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione

3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 2375552) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID2375552
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S
InChIInChI=1S/C21H24N4O4S2/c1-23(15-17-6-3-2-4-7-17)16-25-21(30)29-20(22-25)18-8-5-9-19(14-18)31(26,27)24-10-12-28-13-11-24/h2-9,14H,10-13,15-16H2,1H3
InChIKeyVQVRCLPFZIYYNF-UHFFFAOYSA-N
XLogP2.98
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]-2-phenoxyethanamine
CID 18093981
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
1-cyclopropyl-N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]methanamine
CID 71891524
N-benzyl-3-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 26731438
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine
CID 30137390
3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27393478
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
N-benzyl-2-fluoro-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 9336448
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione (CID 2375552) is 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione is CN(Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is VQVRCLPFZIYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-23(15-17-6-3-2-4-7-17)16-25-21(30)29-20(22-25)18-8-5-9-19(14-18)31(26,27)24-10-12-28-13-11-24/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione?
3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 460.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).