2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine

C13H23N3OS2 — CID 107473492

IUPAC2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
SMILESCC(C)(C)CC(CN)c1nc(C2CSCCS2)no1
InChIInChI=1S/C13H23N3OS2/c1-13(2,3)6-9(7-14)12-15-11(16-17-12)10-8-18-4-5-19-10/h9-10H,4-8,14H2,1-3H3
InChIKeyNLULTAVNAICVBV-UHFFFAOYSA-N
MW301.48 g/mol
LogP3.07
Rot. Bonds4

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

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine (PubChem CID 107473492) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
PubChem CID107473492
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
SMILESCC(C)(C)CC(CN)c1nc(C2CSCCS2)no1
InChIInChI=1S/C13H23N3OS2/c1-13(2,3)6-9(7-14)12-15-11(16-17-12)10-8-18-4-5-19-10/h9-10H,4-8,14H2,1-3H3
InChIKeyNLULTAVNAICVBV-UHFFFAOYSA-N
XLogP3.07
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine?
The IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine (CID 107473492) is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine.
What is the SMILES notation for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine?
The canonical SMILES for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine is CC(C)(C)CC(CN)c1nc(C2CSCCS2)no1.
What is the InChIKey of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine?
The InChIKey is NLULTAVNAICVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-13(2,3)6-9(7-14)12-15-11(16-17-12)10-8-18-4-5-19-10/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine?
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine has a molecular weight of 301.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 107473492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).