1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine

C8H8IN3OS — CID 130575910

IUPAC1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(-c2sccc2I)n1
InChIInChI=1S/C8H8IN3OS/c1-10-4-6-11-8(13-12-6)7-5(9)2-3-14-7/h2-3,10H,4H2,1H3
InChIKeyWJDHWRDSRBAALB-UHFFFAOYSA-N
MW321.14 g/mol
LogP2.12
Rot. Bonds3

About 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine

1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (PubChem CID 130575910) has the molecular formula C8H8IN3OS and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
PubChem CID130575910
Molecular FormulaC8H8IN3OS
Molecular Weight321.14 g/mol
Exact Mass320.94
IUPAC Name1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(-c2sccc2I)n1
InChIInChI=1S/C8H8IN3OS/c1-10-4-6-11-8(13-12-6)7-5(9)2-3-14-7/h2-3,10H,4H2,1H3
InChIKeyWJDHWRDSRBAALB-UHFFFAOYSA-N
XLogP2.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 52.12
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

N-methyl-1-[5-(3-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868338
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 62329730
N-[[5-(3-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 63796484
N-methyl-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 65100694
2-[5-(3-fluorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 130594373
2-[5-(3-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 71919450
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 65130994
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 62337907
1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923
1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride
CID 131182947
2-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62344085
1-methyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 104879927

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (CID 130575910) is 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is CNCc1noc(-c2sccc2I)n1.
What is the InChIKey of 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The InChIKey is WJDHWRDSRBAALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3OS/c1-10-4-6-11-8(13-12-6)7-5(9)2-3-14-7/h2-3,10H,4H2,1H3.
What are the key properties of 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine has a molecular weight of 321.14 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 130575910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).