4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline

C17H16ClN3OS — CID 66749808

IUPAC4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline
SMILESCc1cc(Oc2nc(Cc3ccc(Cl)cc3)ns2)c(C)cc1N
InChIInChI=1S/C17H16ClN3OS/c1-10-8-15(11(2)7-14(10)19)22-17-20-16(21-23-17)9-12-3-5-13(18)6-4-12/h3-8H,9,19H2,1-2H3
InChIKeyVZGKCYAGDVXGGL-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.77
Rot. Bonds4

About 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline

4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline (PubChem CID 66749808) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline
PubChem CID66749808
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline
SMILESCc1cc(Oc2nc(Cc3ccc(Cl)cc3)ns2)c(C)cc1N
InChIInChI=1S/C17H16ClN3OS/c1-10-8-15(11(2)7-14(10)19)22-17-20-16(21-23-17)9-12-3-5-13(18)6-4-12/h3-8H,9,19H2,1-2H3
InChIKeyVZGKCYAGDVXGGL-UHFFFAOYSA-N
XLogP4.77
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(4-chlorophenyl)methyl]-1,2-thiazol-5-yl]oxy]-2,5-dimethylaniline
CID 151486756
5-(4-amino-2,5-dimethylphenoxy)-3-[(4-chlorophenyl)methyl]-1,2-thiazole-4-carbonitrile
CID 58283715
N'-[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 58214396
N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
CID 67080964
N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 67080773
5-chloro-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
CID 46318460
[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium
CID 90702014
4-methyl-N-(4-methylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5179686
4-[(3-chloro-4-pyridinyl)oxy]-2,5-dimethylaniline
CID 79841207
4-[(4-chloro-3-phenyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylaniline
CID 58283709
3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine
CID 4566415
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline?
The IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline (CID 66749808) is 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline is Cc1cc(Oc2nc(Cc3ccc(Cl)cc3)ns2)c(C)cc1N.
What is the InChIKey of 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline?
The InChIKey is VZGKCYAGDVXGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-10-8-15(11(2)7-14(10)19)22-17-20-16(21-23-17)9-12-3-5-13(18)6-4-12/h3-8H,9,19H2,1-2H3.
What are the key properties of 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline?
4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline has a molecular weight of 345.86 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylaniline is sourced from PubChem (CID 66749808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).