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

C10H17N3O3S — CID 115078575

IUPAC1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H17N3O3S/c1-11-6-9-12-10(16-13-9)5-8-3-2-4-17(14,15)7-8/h8,11H,2-7H2,1H3
InChIKeyLSOWIOYHTXCNDT-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.16
Rot. Bonds4

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

1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (PubChem CID 115078575) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
PubChem CID115078575
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H17N3O3S/c1-11-6-9-12-10(16-13-9)5-8-3-2-4-17(14,15)7-8/h8,11H,2-7H2,1H3
InChIKeyLSOWIOYHTXCNDT-UHFFFAOYSA-N
XLogP0.16
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
1-[5-(cyclobutylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879933
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 115081012
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
N-methyl-1-[5-[(1-methylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 115078585
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 128516991
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 138995330
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (CID 115078575) is 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is CNCc1noc(CC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The InChIKey is LSOWIOYHTXCNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-11-6-9-12-10(16-13-9)5-8-3-2-4-17(14,15)7-8/h8,11H,2-7H2,1H3.
What are the key properties of 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine has a molecular weight of 259.33 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 115078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).