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

C20H20N4O2S2 — CID 27376628

IUPAC3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2nn(CN(C)Cc3nc4ccccc4s3)c(=S)o2)cc1
InChIInChI=1S/C20H20N4O2S2/c1-23(12-19-21-16-5-3-4-6-17(16)28-19)13-24-20(27)26-18(22-24)11-14-7-9-15(25-2)10-8-14/h3-10H,11-13H2,1-2H3
InChIKeyZBEKGKHXASBTOL-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.50
Rot. Bonds7

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

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 27376628) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID27376628
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2nn(CN(C)Cc3nc4ccccc4s3)c(=S)o2)cc1
InChIInChI=1S/C20H20N4O2S2/c1-23(12-19-21-16-5-3-4-6-17(16)28-19)13-24-20(27)26-18(22-24)11-14-7-9-15(25-2)10-8-14/h3-10H,11-13H2,1-2H3
InChIKeyZBEKGKHXASBTOL-UHFFFAOYSA-N
XLogP4.50
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-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

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9282579
5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 27393618
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
CID 9282371
(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol
CID 95628605
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 8802346
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317676

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione (CID 27376628) is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(Cc2nn(CN(C)Cc3nc4ccccc4s3)c(=S)o2)cc1.
What is the InChIKey of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is ZBEKGKHXASBTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-23(12-19-21-16-5-3-4-6-17(16)28-19)13-24-20(27)26-18(22-24)11-14-7-9-15(25-2)10-8-14/h3-10H,11-13H2,1-2H3.
What are the key properties of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 412.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 27376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).