(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

C14H17N3O3S — CID 104902174

IUPAC(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESN[C@H](Cc1ccccc1)c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C14H17N3O3S/c15-12(8-10-4-2-1-3-5-10)14-16-13(17-20-14)11-6-7-21(18,19)9-11/h1-5,11-12H,6-9,15H2/t11?,12-/m1/s1
InChIKeyWXUHYOMQVMKMHC-PIJUOVFKSA-N
MW307.38 g/mol
LogP1.21
Rot. Bonds4

About (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 104902174) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID104902174
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESN[C@H](Cc1ccccc1)c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C14H17N3O3S/c15-12(8-10-4-2-1-3-5-10)14-16-13(17-20-14)11-6-7-21(18,19)9-11/h1-5,11-12H,6-9,15H2/t11?,12-/m1/s1
InChIKeyWXUHYOMQVMKMHC-PIJUOVFKSA-N
XLogP1.21
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine with MolForge

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Related Compounds

(1S)-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 103832338
(1S)-1-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104902129
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901772
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 107925222
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
3-[5-[1-(azetidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 116682617
1-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 79071714
N-[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 113289901
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 18318428
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 104902174) is (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is N[C@H](Cc1ccccc1)c1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is WXUHYOMQVMKMHC-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-12(8-10-4-2-1-3-5-10)14-16-13(17-20-14)11-6-7-21(18,19)9-11/h1-5,11-12H,6-9,15H2/t11?,12-/m1/s1.
What are the key properties of (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine has a molecular weight of 307.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 104902174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).