1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine

C13H23N3O4S — CID 115337545

IUPAC1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
SMILESCCCNC(COC)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H23N3O4S/c1-3-5-14-11(8-19-2)7-12-15-13(16-20-12)10-4-6-21(17,18)9-10/h10-11,14H,3-9H2,1-2H3
InChIKeyLLMNEVYXDOKCOA-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.53
Rot. Bonds8

About 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine (PubChem CID 115337545) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
PubChem CID115337545
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
SMILESCCCNC(COC)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C13H23N3O4S/c1-3-5-14-11(8-19-2)7-12-15-13(16-20-12)10-4-6-21(17,18)9-10/h10-11,14H,3-9H2,1-2H3
InChIKeyLLMNEVYXDOKCOA-UHFFFAOYSA-N
XLogP0.53
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 113289901
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 113289589
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 79966580
1-methoxy-N-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55202819
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65389890
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-methyl-N-propylbutan-2-amine
CID 63347774
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 164638873

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
The IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine (CID 115337545) is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine.
What is the SMILES notation for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
The canonical SMILES for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine is CCCNC(COC)Cc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
The InChIKey is LLMNEVYXDOKCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-3-5-14-11(8-19-2)7-12-15-13(16-20-12)10-4-6-21(17,18)9-10/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine has a molecular weight of 317.41 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine is sourced from PubChem (CID 115337545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).