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

C14H25N3O2S2 — CID 115389103

IUPACN-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
SMILESCCNC(COC)Cc1nc(C2SCCSC2CC)no1
InChIInChI=1S/C14H25N3O2S2/c1-4-11-13(21-7-6-20-11)14-16-12(19-17-14)8-10(9-18-3)15-5-2/h10-11,13,15H,4-9H2,1-3H3
InChIKeyUYFPYRHXYDAPDY-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.54
Rot. Bonds8

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

N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine (PubChem CID 115389103) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
PubChem CID115389103
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC NameN-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
SMILESCCNC(COC)Cc1nc(C2SCCSC2CC)no1
InChIInChI=1S/C14H25N3O2S2/c1-4-11-13(21-7-6-20-11)14-16-12(19-17-14)8-10(9-18-3)15-5-2/h10-11,13,15H,4-9H2,1-3H3
InChIKeyUYFPYRHXYDAPDY-UHFFFAOYSA-N
XLogP2.54
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine?
The IUPAC name of N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine (CID 115389103) is N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine.
What is the SMILES notation for N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine?
The canonical SMILES for N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine is CCNC(COC)Cc1nc(C2SCCSC2CC)no1.
What is the InChIKey of N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine?
The InChIKey is UYFPYRHXYDAPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-4-11-13(21-7-6-20-11)14-16-12(19-17-14)8-10(9-18-3)15-5-2/h10-11,13,15H,4-9H2,1-3H3.
What are the key properties of N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine?
N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine has a molecular weight of 331.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine is sourced from PubChem (CID 115389103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).