N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine

C13H14BrN3O3S — CID 60683350

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(-c3cccc(Br)c3)no2)C1
InChIInChI=1S/C13H14BrN3O3S/c14-10-3-1-2-9(6-10)13-16-12(20-17-13)7-15-11-4-5-21(18,19)8-11/h1-3,6,11,15H,4-5,7-8H2
InChIKeyHEKZAWQGKITUIF-UHFFFAOYSA-N
MW372.24 g/mol
LogP1.78
Rot. Bonds4

About N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 60683350) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID60683350
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(-c3cccc(Br)c3)no2)C1
InChIInChI=1S/C13H14BrN3O3S/c14-10-3-1-2-9(6-10)13-16-12(20-17-13)7-15-11-4-5-21(18,19)8-11/h1-3,6,11,15H,4-5,7-8H2
InChIKeyHEKZAWQGKITUIF-UHFFFAOYSA-N
XLogP1.78
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 63554855
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120836094
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 62716244
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 60916558
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 100630430
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 95228881
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 43927218
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine (CID 60683350) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2nc(-c3cccc(Br)c3)no2)C1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HEKZAWQGKITUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c14-10-3-1-2-9(6-10)13-16-12(20-17-13)7-15-11-4-5-21(18,19)8-11/h1-3,6,11,15H,4-5,7-8H2.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 372.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60683350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).