1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine

C19H16Cl2N4OS — CID 3256534

IUPAC1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
SMILESNC(Cc1c[nH]c2ccccc12)c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C19H16Cl2N4OS/c20-14-5-3-6-15(21)13(14)10-27-19-25-24-18(26-19)16(22)8-11-9-23-17-7-2-1-4-12(11)17/h1-7,9,16,23H,8,10,22H2
InChIKeySIJVSJKMHZXFAO-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.39
Rot. Bonds6

About 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine

1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 3256534) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
PubChem CID3256534
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
SMILESNC(Cc1c[nH]c2ccccc12)c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C19H16Cl2N4OS/c20-14-5-3-6-15(21)13(14)10-27-19-25-24-18(26-19)16(22)8-11-9-23-17-7-2-1-4-12(11)17/h1-7,9,16,23H,8,10,22H2
InChIKeySIJVSJKMHZXFAO-UHFFFAOYSA-N
XLogP5.39
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994589
(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994503
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6602711
(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3692070
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134
(1S)-2-(1H-indol-3-yl)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine;hydrochloride
CID 6602709
(1S)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 6602710
(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 6603232
(1S)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine chloride
CID 53314694

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine (CID 3256534) is 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine is NC(Cc1c[nH]c2ccccc12)c1nnc(SCc2c(Cl)cccc2Cl)o1.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is SIJVSJKMHZXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c20-14-5-3-6-15(21)13(14)10-27-19-25-24-18(26-19)16(22)8-11-9-23-17-7-2-1-4-12(11)17/h1-7,9,16,23H,8,10,22H2.
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine?
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 419.34 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 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-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 3256534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).