N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

C11H20N4O3S — CID 106969463

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(N(C)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C11H20N4O3S/c1-3-5-12-7-10-13-14-11(18-10)15(2)9-4-6-19(16,17)8-9/h9,12H,3-8H2,1-2H3
InChIKeyQUCFDJROKFOROD-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.19
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106969463) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106969463
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(N(C)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C11H20N4O3S/c1-3-5-12-7-10-13-14-11(18-10)15(2)9-4-6-19(16,17)8-9/h9,12H,3-8H2,1-2H3
InChIKeyQUCFDJROKFOROD-UHFFFAOYSA-N
XLogP0.19
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(oxan-4-yl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106969389
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 62139591
N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648945
N-methyl-N-(oxolan-2-ylmethyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106970695
N-ethyl-N-(2-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966903
N-cyclopropyl-5-[(cyclopropylamino)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106968644
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-[1-(propylamino)ethyl]-1,3-thiazol-2-amine
CID 62750457
N-methyl-1,1-dioxo-N-[2-[1-(propylamino)ethyl]phenyl]thiolan-3-amine
CID 43648827
2-[methyl-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]amino]-1-pyrrolidin-1-ylethanone
CID 106970217
6-N-(1,1-dioxothiolan-3-yl)-6-N-methyl-2-N-propylpyridine-2,6-diamine
CID 80789903
N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-N-methyl-5-propylpyrimidin-4-amine
CID 80899134
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-propyl-1,3-thiazol-5-yl]methanol
CID 55117241

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106969463) is N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(N(C)C2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QUCFDJROKFOROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-3-5-12-7-10-13-14-11(18-10)15(2)9-4-6-19(16,17)8-9/h9,12H,3-8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 288.37 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106969463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).