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

C13H23N3O2S2 — CID 79966580

IUPAC1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
SMILESCCCNC(COC)Cc1nc(C2CSCCS2)no1
InChIInChI=1S/C13H23N3O2S2/c1-3-4-14-10(8-17-2)7-12-15-13(16-18-12)11-9-19-5-6-20-11/h10-11,14H,3-9H2,1-2H3
InChIKeyJJLZQDOFPGQXOZ-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.15
Rot. Bonds8

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

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine (PubChem CID 79966580) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
PubChem CID79966580
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
SMILESCCCNC(COC)Cc1nc(C2CSCCS2)no1
InChIInChI=1S/C13H23N3O2S2/c1-3-4-14-10(8-17-2)7-12-15-13(16-18-12)11-9-19-5-6-20-11/h10-11,14H,3-9H2,1-2H3
InChIKeyJJLZQDOFPGQXOZ-UHFFFAOYSA-N
XLogP2.15
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 79965995
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 115389103
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 115337545
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
3-methyl-N-propyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80636580
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80637572
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 79970418

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
The IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine (CID 79966580) is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine.
What is the SMILES notation for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
The canonical SMILES for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine is CCCNC(COC)Cc1nc(C2CSCCS2)no1.
What is the InChIKey of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
The InChIKey is JJLZQDOFPGQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-3-4-14-10(8-17-2)7-12-15-13(16-18-12)11-9-19-5-6-20-11/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine?
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine has a molecular weight of 317.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine is sourced from PubChem (CID 79966580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).