3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione

C22H20N4OS — CID 18149947

IUPAC3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
SMILESCN(Cn1nc(-c2ccncc2)oc1=S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N4OS/c1-25(16-26-22(28)27-21(24-26)19-12-14-23-15-13-19)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20H,16H2,1H3
InChIKeyJMZPXCVQPLXXSC-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.95
Rot. Bonds6

About 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione

3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione (PubChem CID 18149947) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
PubChem CID18149947
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
SMILESCN(Cn1nc(-c2ccncc2)oc1=S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N4OS/c1-25(16-26-22(28)27-21(24-26)19-12-14-23-15-13-19)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20H,16H2,1H3
InChIKeyJMZPXCVQPLXXSC-UHFFFAOYSA-N
XLogP4.95
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9282579
3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
CID 2375552
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 18149975
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 5276683
5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9319134

Frequently Asked Questions

What is the IUPAC name of 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione (CID 18149947) is 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione is CN(Cn1nc(-c2ccncc2)oc1=S)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is JMZPXCVQPLXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-25(16-26-22(28)27-21(24-26)19-12-14-23-15-13-19)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20H,16H2,1H3.
What are the key properties of 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 388.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 18149947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).