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

C21H22FN3O3S — CID 9285671

IUPAC3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(Cc3ccc(F)cc3)C3CC3)c(=S)o2)cc1OC
InChIInChI=1S/C21H22FN3O3S/c1-26-18-10-5-15(11-19(18)27-2)20-23-25(21(29)28-20)13-24(17-8-9-17)12-14-3-6-16(22)7-4-14/h3-7,10-11,17H,8-9,12-13H2,1-2H3
InChIKeyPFSOKVBAPXYRPA-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.65
Rot. Bonds8

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

3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9285671) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID9285671
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(Cc3ccc(F)cc3)C3CC3)c(=S)o2)cc1OC
InChIInChI=1S/C21H22FN3O3S/c1-26-18-10-5-15(11-19(18)27-2)20-23-25(21(29)28-20)13-24(17-8-9-17)12-14-3-6-16(22)7-4-14/h3-7,10-11,17H,8-9,12-13H2,1-2H3
InChIKeyPFSOKVBAPXYRPA-UHFFFAOYSA-N
XLogP4.65
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.65
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-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9280916
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618
N-[(4-fluorophenyl)methyl]-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 86911631

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 9285671) is 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(CN(Cc3ccc(F)cc3)C3CC3)c(=S)o2)cc1OC.
What is the InChIKey of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is PFSOKVBAPXYRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-26-18-10-5-15(11-19(18)27-2)20-23-25(21(29)28-20)13-24(17-8-9-17)12-14-3-6-16(22)7-4-14/h3-7,10-11,17H,8-9,12-13H2,1-2H3.
What are the key properties of 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 415.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9285671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).