[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium

C17H17ClN3OS+ — CID 6956006

IUPAC[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
SMILES[NH3+][C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C17H16ClN3OS/c18-14-9-5-4-8-13(14)11-23-17-21-20-16(22-17)15(19)10-12-6-2-1-3-7-12/h1-9,15H,10-11,19H2/p+1/t15-/m0/s1
InChIKeyZDZBVNSIGYFVID-HNNXBMFYSA-O
MW346.86 g/mol
LogP3.54
Rot. Bonds6

About [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium

[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium (PubChem CID 6956006) has the molecular formula C17H17ClN3OS+ and a molecular weight of 346.86 g/mol. Its IUPAC name is [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
PubChem CID6956006
Molecular FormulaC17H17ClN3OS+
Molecular Weight346.86 g/mol
Exact Mass346.08
IUPAC Name[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
SMILES[NH3+][C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C17H16ClN3OS/c18-14-9-5-4-8-13(14)11-23-17-21-20-16(22-17)15(19)10-12-6-2-1-3-7-12/h1-9,15H,10-11,19H2/p+1/t15-/m0/s1
InChIKeyZDZBVNSIGYFVID-HNNXBMFYSA-O
XLogP3.54
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 4917426
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 3464937
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
CID 4918840
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663339
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
2-[(2-chlorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957802

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
The IUPAC name of [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium (CID 6956006) is [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium.
What is the SMILES notation for [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
The canonical SMILES for [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium is [NH3+][C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1.
What is the InChIKey of [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
The InChIKey is ZDZBVNSIGYFVID-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H16ClN3OS/c18-14-9-5-4-8-13(14)11-23-17-21-20-16(22-17)15(19)10-12-6-2-1-3-7-12/h1-9,15H,10-11,19H2/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium?
[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium has a molecular weight of 346.86 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium is sourced from PubChem (CID 6956006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).