1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

C10H17N3O3S — CID 115077377

IUPAC1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(N)Cc1noc(CC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H17N3O3S/c1-7(11)4-9-12-10(16-13-9)5-8-2-3-17(14,15)6-8/h7-8H,2-6,11H2,1H3
InChIKeyGXHBURSKNUNODV-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.06
Rot. Bonds4

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

1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 115077377) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID115077377
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(N)Cc1noc(CC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H17N3O3S/c1-7(11)4-9-12-10(16-13-9)5-8-2-3-17(14,15)6-8/h7-8H,2-6,11H2,1H3
InChIKeyGXHBURSKNUNODV-UHFFFAOYSA-N
XLogP-0.06
TPSA99.08 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 ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077562
1-[5-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077373
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 115081012
1-[5-(oxan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115078600
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
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-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050
3-[[3-[cyclopropyl(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]thiolane 1,1-dioxide
CID 119049804

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 115077377) is 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is CC(N)Cc1noc(CC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is GXHBURSKNUNODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-7(11)4-9-12-10(16-13-9)5-8-2-3-17(14,15)6-8/h7-8H,2-6,11H2,1H3.
What are the key properties of 1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 259.33 g/mol, XLogP of -0.06, 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-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 115077377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).