4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane

C13H26N2S — CID 63129326

IUPAC4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane
SMILESCCC1(CN2CCCSCC2)CCNCC1
InChIInChI=1S/C13H26N2S/c1-2-13(4-6-14-7-5-13)12-15-8-3-10-16-11-9-15/h14H,2-12H2,1H3
InChIKeyGXZKQCYFLMGJQE-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.21
Rot. Bonds3

About 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane

4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane (PubChem CID 63129326) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane
PubChem CID63129326
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane
SMILESCCC1(CN2CCCSCC2)CCNCC1
InChIInChI=1S/C13H26N2S/c1-2-13(4-6-14-7-5-13)12-15-8-3-10-16-11-9-15/h14H,2-12H2,1H3
InChIKeyGXZKQCYFLMGJQE-UHFFFAOYSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane?
The IUPAC name of 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane (CID 63129326) is 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane?
The canonical SMILES for 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane is CCC1(CN2CCCSCC2)CCNCC1.
What is the InChIKey of 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane?
The InChIKey is GXZKQCYFLMGJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-2-13(4-6-14-7-5-13)12-15-8-3-10-16-11-9-15/h14H,2-12H2,1H3.
What are the key properties of 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane?
4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane has a molecular weight of 242.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperidin-4-yl)methyl]-1,4-thiazepane is sourced from PubChem (CID 63129326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).