(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

C17H21ClN4OS — CID 6603232

IUPAC(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIInChI=1S/C17H20N4OS.ClH/c1-11(2)7-8-23-17-21-20-16(22-17)14(18)9-12-10-19-15-6-4-3-5-13(12)15;/h3-7,10,14,19H,8-9,18H2,1-2H3;1H/t14-;/m0./s1
InChIKeyDCQGYGMCCRYWHP-UQKRIMTDSA-N
MW364.90 g/mol
LogP4.27
Rot. Bonds6

About (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (PubChem CID 6603232) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
PubChem CID6603232
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESCC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIInChI=1S/C17H20N4OS.ClH/c1-11(2)7-8-23-17-21-20-16(22-17)14(18)9-12-10-19-15-6-4-3-5-13(12)15;/h3-7,10,14,19H,8-9,18H2,1-2H3;1H/t14-;/m0./s1
InChIKeyDCQGYGMCCRYWHP-UQKRIMTDSA-N
XLogP4.27
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine chloride
CID 53314694
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6602711
(1S)-2-(1H-indol-3-yl)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine;hydrochloride
CID 6602709
(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (CID 6603232) is (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is CC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl.
What is the InChIKey of (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The InChIKey is DCQGYGMCCRYWHP-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H20N4OS.ClH/c1-11(2)7-8-23-17-21-20-16(22-17)14(18)9-12-10-19-15-6-4-3-5-13(12)15;/h3-7,10,14,19H,8-9,18H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 6603232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).