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

C22H23N5O3S — CID 55430163

IUPAC5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3cnn(-c4ccccc4)c3)c(=S)o2)cc1OC
InChIInChI=1S/C22H23N5O3S/c1-25(13-16-12-23-26(14-16)18-7-5-4-6-8-18)15-27-22(31)30-21(24-27)17-9-10-19(28-2)20(11-17)29-3/h4-12,14H,13,15H2,1-3H3
InChIKeyRMXGHMADCALSRT-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.16
Rot. Bonds8

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

5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 55430163) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID55430163
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3cnn(-c4ccccc4)c3)c(=S)o2)cc1OC
InChIInChI=1S/C22H23N5O3S/c1-25(13-16-12-23-26(14-16)18-7-5-4-6-8-18)15-27-22(31)30-21(24-27)17-9-10-19(28-2)20(11-17)29-3/h4-12,14H,13,15H2,1-3H3
InChIKeyRMXGHMADCALSRT-UHFFFAOYSA-N
XLogP4.16
TPSA70.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60589279
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 18135903
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 24594012
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9280916
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35946259
3-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 16613798
4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 9322211
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 16613867
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-phenylphthalazin-1-one
CID 36697142

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione (CID 55430163) is 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(CN(C)Cc3cnn(-c4ccccc4)c3)c(=S)o2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is RMXGHMADCALSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-25(13-16-12-23-26(14-16)18-7-5-4-6-8-18)15-27-22(31)30-21(24-27)17-9-10-19(28-2)20(11-17)29-3/h4-12,14H,13,15H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 437.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 55430163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).