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

C14H23N3OS2 — CID 115433828

IUPAC[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
SMILESCCC1SCCSC1c1noc(C2(CN)CCCC2)n1
InChIInChI=1S/C14H23N3OS2/c1-2-10-11(20-8-7-19-10)12-16-13(18-17-12)14(9-15)5-3-4-6-14/h10-11H,2-9,15H2,1H3
InChIKeyCYFIVLJAWHGTJR-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.14
Rot. Bonds4

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

[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine (PubChem CID 115433828) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
PubChem CID115433828
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
SMILESCCC1SCCSC1c1noc(C2(CN)CCCC2)n1
InChIInChI=1S/C14H23N3OS2/c1-2-10-11(20-8-7-19-10)12-16-13(18-17-12)14(9-15)5-3-4-6-14/h10-11H,2-9,15H2,1H3
InChIKeyCYFIVLJAWHGTJR-UHFFFAOYSA-N
XLogP3.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 115385428
[1-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433782
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115385220
[1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)cyclopentyl]methanamine;hydrochloride
CID 119948065
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
[1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 115450992
[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine
CID 115446020
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
2-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 115389102

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine?
The IUPAC name of [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine (CID 115433828) is [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine.
What is the SMILES notation for [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine?
The canonical SMILES for [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine is CCC1SCCSC1c1noc(C2(CN)CCCC2)n1.
What is the InChIKey of [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine?
The InChIKey is CYFIVLJAWHGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-2-10-11(20-8-7-19-10)12-16-13(18-17-12)14(9-15)5-3-4-6-14/h10-11H,2-9,15H2,1H3.
What are the key properties of [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine?
[1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine has a molecular weight of 313.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine is sourced from PubChem (CID 115433828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).