1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C10H12IN3OS — CID 79683529

IUPAC1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2csc(I)c2)n1
InChIInChI=1S/C10H12IN3OS/c1-2-7(12)4-9-13-10(15-14-9)6-3-8(11)16-5-6/h3,5,7H,2,4,12H2,1H3
InChIKeyWZMSLEMCAYQDMA-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.68
Rot. Bonds4

About 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine

1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 79683529) has the molecular formula C10H12IN3OS and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID79683529
Molecular FormulaC10H12IN3OS
Molecular Weight349.20 g/mol
Exact Mass348.97
IUPAC Name1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2csc(I)c2)n1
InChIInChI=1S/C10H12IN3OS/c1-2-7(12)4-9-13-10(15-14-9)6-3-8(11)16-5-6/h3,5,7H,2,4,12H2,1H3
InChIKeyWZMSLEMCAYQDMA-UHFFFAOYSA-N
XLogP2.68
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-(5-iodothiophen-3-yl)-1,2,4-oxadiazole
CID 130735503
1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79683684
2-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79684730
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107965393
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81476585
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65100845
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
3-[3-(2-aminobutyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 55101558
1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 114018605
1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62921536
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62648040

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 79683529) is 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2csc(I)c2)n1.
What is the InChIKey of 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is WZMSLEMCAYQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3OS/c1-2-7(12)4-9-13-10(15-14-9)6-3-8(11)16-5-6/h3,5,7H,2,4,12H2,1H3.
What are the key properties of 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 349.20 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 79683529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).