4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline

C19H20ClN3OS — CID 23397259

IUPAC4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline
SMILESCc1noc(CSC(c2ccc(C)c(C)c2)c2cc(Cl)ccc2N)n1
InChIInChI=1S/C19H20ClN3OS/c1-11-4-5-14(8-12(11)2)19(16-9-15(20)6-7-17(16)21)25-10-18-22-13(3)23-24-18/h4-9,19H,10,21H2,1-3H3
InChIKeyUPLJZONSSWJJPV-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.25
Rot. Bonds5

About 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline

4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline (PubChem CID 23397259) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline
PubChem CID23397259
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline
SMILESCc1noc(CSC(c2ccc(C)c(C)c2)c2cc(Cl)ccc2N)n1
InChIInChI=1S/C19H20ClN3OS/c1-11-4-5-14(8-12(11)2)19(16-9-15(20)6-7-17(16)21)25-10-18-22-13(3)23-24-18/h4-9,19H,10,21H2,1-3H3
InChIKeyUPLJZONSSWJJPV-UHFFFAOYSA-N
XLogP5.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline?
The IUPAC name of 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline (CID 23397259) is 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline?
The canonical SMILES for 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline is Cc1noc(CSC(c2ccc(C)c(C)c2)c2cc(Cl)ccc2N)n1.
What is the InChIKey of 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline?
The InChIKey is UPLJZONSSWJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-11-4-5-14(8-12(11)2)19(16-9-15(20)6-7-17(16)21)25-10-18-22-13(3)23-24-18/h4-9,19H,10,21H2,1-3H3.
What are the key properties of 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline?
4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline has a molecular weight of 373.91 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dimethylphenyl)-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]methyl]aniline is sourced from PubChem (CID 23397259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).