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

C9H15N3O3S — CID 115081012

IUPAC1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(CC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C9H15N3O3S/c1-10-5-9-11-8(12-15-9)4-7-2-3-16(13,14)6-7/h7,10H,2-6H2,1H3
InChIKeyQGEXJISATJXTDC-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.23
Rot. Bonds4

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

1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine (PubChem CID 115081012) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
PubChem CID115081012
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(CC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C9H15N3O3S/c1-10-5-9-11-8(12-15-9)4-7-2-3-16(13,14)6-7/h7,10H,2-6H2,1H3
InChIKeyQGEXJISATJXTDC-UHFFFAOYSA-N
XLogP-0.23
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
N-methyl-1-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081022
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
N-methyl-1-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081030
1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
CID 60836572
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115087981
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
1-[5-(cyclobutylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879933

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine (CID 115081012) is 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine is CNCc1nc(CC2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
The InChIKey is QGEXJISATJXTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-10-5-9-11-8(12-15-9)4-7-2-3-16(13,14)6-7/h7,10H,2-6H2,1H3.
What are the key properties of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine has a molecular weight of 245.30 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 115081012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).