[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride

C16H21ClN4OS — CID 44661746

IUPAC[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride
SMILESCCCCSc1nnc([C@@H]([NH3+])Cc2c[nH]c3ccccc23)o1.[Cl-]
InChIInChI=1S/C16H20N4OS.ClH/c1-2-3-8-22-16-20-19-15(21-16)13(17)9-11-10-18-14-7-5-4-6-12(11)14;/h4-7,10,13,18H,2-3,8-9,17H2,1H3;1H/t13-;/m0./s1
InChIKeyMRXCARQHXVPZIN-ZOWNYOTGSA-N
MW352.89 g/mol
LogP-0.03
Rot. Bonds7

About [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride

[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride (PubChem CID 44661746) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride
PubChem CID44661746
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride
SMILESCCCCSc1nnc([C@@H]([NH3+])Cc2c[nH]c3ccccc23)o1.[Cl-]
InChIInChI=1S/C16H20N4OS.ClH/c1-2-3-8-22-16-20-19-15(21-16)13(17)9-11-10-18-14-7-5-4-6-12(11)14;/h4-7,10,13,18H,2-3,8-9,17H2,1H3;1H/t13-;/m0./s1
InChIKeyMRXCARQHXVPZIN-ZOWNYOTGSA-N
XLogP-0.03
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(1H-indol-3-yl)-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 7924294
tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 6577498
[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
CID 4918840
(1S)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine chloride
CID 53314694
(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 6603232
(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882
(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-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 6602710
(1S)-2-(1H-indol-3-yl)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine;hydrochloride
CID 6602709
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride?
The IUPAC name of [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride (CID 44661746) is [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride?
The canonical SMILES for [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride is CCCCSc1nnc([C@@H]([NH3+])Cc2c[nH]c3ccccc23)o1.[Cl-].
What is the InChIKey of [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride?
The InChIKey is MRXCARQHXVPZIN-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H20N4OS.ClH/c1-2-3-8-22-16-20-19-15(21-16)13(17)9-11-10-18-14-7-5-4-6-12(11)14;/h4-7,10,13,18H,2-3,8-9,17H2,1H3;1H/t13-;/m0./s1.
What are the key properties of [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride?
[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride has a molecular weight of 352.89 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride is sourced from PubChem (CID 44661746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).