3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione

C21H23N3O3S — CID 9281625

IUPAC3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(CN(Cn2nc(-c3ccc(OC)cc3)oc2=S)C2CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-25-18-9-3-15(4-10-18)13-23(17-7-8-17)14-24-21(28)27-20(22-24)16-5-11-19(26-2)12-6-16/h3-6,9-12,17H,7-8,13-14H2,1-2H3
InChIKeyPEPHCYBHDANPSR-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.51
Rot. Bonds8

About 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9281625) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID9281625
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(CN(Cn2nc(-c3ccc(OC)cc3)oc2=S)C2CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-25-18-9-3-15(4-10-18)13-23(17-7-8-17)14-24-21(28)27-20(22-24)16-5-11-19(26-2)12-6-16/h3-6,9-12,17H,7-8,13-14H2,1-2H3
InChIKeyPEPHCYBHDANPSR-UHFFFAOYSA-N
XLogP4.51
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(2-methoxyanilino)-1,3,4-thiadiazole-2-thione
CID 31385921
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 7480196
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
N-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 8770910
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 9281625) is 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccc(CN(Cn2nc(-c3ccc(OC)cc3)oc2=S)C2CC2)cc1.
What is the InChIKey of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is PEPHCYBHDANPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-25-18-9-3-15(4-10-18)13-23(17-7-8-17)14-24-21(28)27-20(22-24)16-5-11-19(26-2)12-6-16/h3-6,9-12,17H,7-8,13-14H2,1-2H3.
What are the key properties of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 397.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9281625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).