3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione

C18H18ClN3O2S — CID 2688317

IUPAC3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3cccc(Cl)c3)c(=S)o2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-21(11-13-4-3-5-15(19)10-13)12-22-18(25)24-17(20-22)14-6-8-16(23-2)9-7-14/h3-10H,11-12H2,1-2H3
InChIKeyDICOKLXYTAJQTC-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.62
Rot. Bonds6

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

3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 2688317) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID2688317
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3cccc(Cl)c3)c(=S)o2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-21(11-13-4-3-5-15(19)10-13)12-22-18(25)24-17(20-22)14-6-8-16(23-2)9-7-14/h3-10H,11-12H2,1-2H3
InChIKeyDICOKLXYTAJQTC-UHFFFAOYSA-N
XLogP4.62
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900248
5-(2-chlorophenyl)-3-(4-methoxyphenyl)-N-methyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4371715
5-(3-Chlorophenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859069
3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 14956430
5-(2,4-Dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9244424
3-[[(4-Chlorophenyl)methyl-methylamino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 25701212
5-(3-Chlorophenyl)-4-{[(4-methoxyphenyl)-methylidene]amino}-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 929575
3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
CID 134914943
6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
CID 134914947
3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
CID 134915057
6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
CID 134915147
5-(4-Fluorophenyl)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 8207371

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 2688317) is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(CN(C)Cc3cccc(Cl)c3)c(=S)o2)cc1.
What is the InChIKey of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is DICOKLXYTAJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-21(11-13-4-3-5-15(19)10-13)12-22-18(25)24-17(20-22)14-6-8-16(23-2)9-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 375.88 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2688317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).