1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride

C17H16Cl3N3OS — CID 16876446

IUPAC1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
SMILESCl.NC(Cc1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C17H15Cl2N3OS.ClH/c18-13-7-4-8-14(19)12(13)10-24-17-22-21-16(23-17)15(20)9-11-5-2-1-3-6-11;/h1-8,15H,9-10,20H2;1H
InChIKeyMJWYOFCRABQUBN-UHFFFAOYSA-N
MW416.76 g/mol
LogP5.33
Rot. Bonds6

About 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride

1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride (PubChem CID 16876446) has the molecular formula C17H16Cl3N3OS and a molecular weight of 416.76 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
PubChem CID16876446
Molecular FormulaC17H16Cl3N3OS
Molecular Weight416.76 g/mol
Exact Mass415.01
IUPAC Name1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
SMILESCl.NC(Cc1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C17H15Cl2N3OS.ClH/c18-13-7-4-8-14(19)12(13)10-24-17-22-21-16(23-17)15(20)9-11-5-2-1-3-6-11;/h1-8,15H,9-10,20H2;1H
InChIKeyMJWYOFCRABQUBN-UHFFFAOYSA-N
XLogP5.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride with MolForge

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Related Compounds

(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
CID 16957782
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
(1R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 6546261
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534
2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 22694291
[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 6956006
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 52995027
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide;hydrochloride
CID 6603485
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 3464937

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride (CID 16876446) is 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride is Cl.NC(Cc1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)o1.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride?
The InChIKey is MJWYOFCRABQUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS.ClH/c18-13-7-4-8-14(19)12(13)10-24-17-22-21-16(23-17)15(20)9-11-5-2-1-3-6-11;/h1-8,15H,9-10,20H2;1H.
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride?
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride has a molecular weight of 416.76 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 16876446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).