3-(piperidin-1-ylmethyl)-1,4-thiazepane

C11H22N2S — CID 71300289

IUPAC3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESC1CCN(CC2CSCCCN2)CC1
InChIInChI=1S/C11H22N2S/c1-2-6-13(7-3-1)9-11-10-14-8-4-5-12-11/h11-12H,1-10H2
InChIKeySDPAUUUOUZICEK-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.57
Rot. Bonds2

About 3-(piperidin-1-ylmethyl)-1,4-thiazepane

3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 71300289) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID71300289
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESC1CCN(CC2CSCCCN2)CC1
InChIInChI=1S/C11H22N2S/c1-2-6-13(7-3-1)9-11-10-14-8-4-5-12-11/h11-12H,1-10H2
InChIKeySDPAUUUOUZICEK-UHFFFAOYSA-N
XLogP1.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 71300289) is 3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-1,4-thiazepane is C1CCN(CC2CSCCCN2)CC1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is SDPAUUUOUZICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-2-6-13(7-3-1)9-11-10-14-8-4-5-12-11/h11-12H,1-10H2.
What are the key properties of 3-(piperidin-1-ylmethyl)-1,4-thiazepane?
3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 214.38 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 71300289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).