(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride

C19H19ClN4OS — CID 6602711

IUPAC(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C19H18N4OS.ClH/c20-16(10-14-11-21-17-9-5-4-8-15(14)17)18-22-23-19(24-18)25-12-13-6-2-1-3-7-13;/h1-9,11,16,21H,10,12,20H2;1H/t16-;/m0./s1
InChIKeyJGXKIXYSMOMXSE-NTISSMGPSA-N
MW386.91 g/mol
LogP4.51
Rot. Bonds6

About (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride

(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 6602711) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
PubChem CID6602711
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C19H18N4OS.ClH/c20-16(10-14-11-21-17-9-5-4-8-15(14)17)18-22-23-19(24-18)25-12-13-6-2-1-3-7-13;/h1-9,11,16,21H,10,12,20H2;1H/t16-;/m0./s1
InChIKeyJGXKIXYSMOMXSE-NTISSMGPSA-N
XLogP4.51
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994503
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994589
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534
(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882
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 (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The IUPAC name of (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 6602711) is (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride is Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1.
What is the InChIKey of (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The InChIKey is JGXKIXYSMOMXSE-NTISSMGPSA-N. The full InChI is InChI=1S/C19H18N4OS.ClH/c20-16(10-14-11-21-17-9-5-4-8-15(14)17)18-22-23-19(24-18)25-12-13-6-2-1-3-7-13;/h1-9,11,16,21H,10,12,20H2;1H/t16-;/m0./s1.
What are the key properties of (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride?
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 386.91 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 6602711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).