[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine

C14H18N4OS2 — CID 115385219

IUPAC[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
SMILESCCC1SCCSC1c1noc(-c2ccc(CN)cn2)n1
InChIInChI=1S/C14H18N4OS2/c1-2-11-12(21-6-5-20-11)13-17-14(19-18-13)10-4-3-9(7-15)8-16-10/h3-4,8,11-12H,2,5-7,15H2,1H3
InChIKeyFJKGQNGVBSZMQN-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.89
Rot. Bonds4

About [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine

[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine (PubChem CID 115385219) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
PubChem CID115385219
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
SMILESCCC1SCCSC1c1noc(-c2ccc(CN)cn2)n1
InChIInChI=1S/C14H18N4OS2/c1-2-11-12(21-6-5-20-11)13-17-14(19-18-13)10-4-3-9(7-15)8-16-10/h3-4,8,11-12H,2,5-7,15H2,1H3
InChIKeyFJKGQNGVBSZMQN-UHFFFAOYSA-N
XLogP2.89
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine?
The IUPAC name of [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine (CID 115385219) is [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine?
The canonical SMILES for [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine is CCC1SCCSC1c1noc(-c2ccc(CN)cn2)n1.
What is the InChIKey of [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine?
The InChIKey is FJKGQNGVBSZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-2-11-12(21-6-5-20-11)13-17-14(19-18-13)10-4-3-9(7-15)8-16-10/h3-4,8,11-12H,2,5-7,15H2,1H3.
What are the key properties of [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine?
[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine has a molecular weight of 322.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 115385219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).