[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine

C14H26N2O2S — CID 65319426

IUPAC[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine
SMILESNCC1(N2CCCC3CCCC32)CCCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O2S/c15-10-14(7-3-9-19(17,18)11-14)16-8-2-5-12-4-1-6-13(12)16/h12-13H,1-11,15H2
InChIKeyCYTZYKKLWOKZJE-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.16
Rot. Bonds2

About [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine

[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine (PubChem CID 65319426) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine
PubChem CID65319426
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine
SMILESNCC1(N2CCCC3CCCC32)CCCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O2S/c15-10-14(7-3-9-19(17,18)11-14)16-8-2-5-12-4-1-6-13(12)16/h12-13H,1-11,15H2
InChIKeyCYTZYKKLWOKZJE-UHFFFAOYSA-N
XLogP1.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine?
The IUPAC name of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine (CID 65319426) is [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine.
What is the SMILES notation for [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine?
The canonical SMILES for [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine is NCC1(N2CCCC3CCCC32)CCCS(=O)(=O)C1.
What is the InChIKey of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine?
The InChIKey is CYTZYKKLWOKZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c15-10-14(7-3-9-19(17,18)11-14)16-8-2-5-12-4-1-6-13(12)16/h12-13H,1-11,15H2.
What are the key properties of [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine?
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine has a molecular weight of 286.44 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine is sourced from PubChem (CID 65319426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).