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

C11H22N2S — CID 61419375

IUPAC4-(piperidin-3-ylmethyl)-1,4-thiazepane
SMILESC1CNCC(CN2CCCSCC2)C1
InChIInChI=1S/C11H22N2S/c1-3-11(9-12-4-1)10-13-5-2-7-14-8-6-13/h11-12H,1-10H2
InChIKeyHQDBBMASHLGAQK-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.42
Rot. Bonds2

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

4-(piperidin-3-ylmethyl)-1,4-thiazepane (PubChem CID 61419375) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 4-(piperidin-3-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(piperidin-3-ylmethyl)-1,4-thiazepane
PubChem CID61419375
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name4-(piperidin-3-ylmethyl)-1,4-thiazepane
SMILESC1CNCC(CN2CCCSCC2)C1
InChIInChI=1S/C11H22N2S/c1-3-11(9-12-4-1)10-13-5-2-7-14-8-6-13/h11-12H,1-10H2
InChIKeyHQDBBMASHLGAQK-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-3-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(piperidin-3-ylmethyl)-1,4-thiazepane (CID 61419375) is 4-(piperidin-3-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(piperidin-3-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(piperidin-3-ylmethyl)-1,4-thiazepane is C1CNCC(CN2CCCSCC2)C1.
What is the InChIKey of 4-(piperidin-3-ylmethyl)-1,4-thiazepane?
The InChIKey is HQDBBMASHLGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-3-11(9-12-4-1)10-13-5-2-7-14-8-6-13/h11-12H,1-10H2.
What are the key properties of 4-(piperidin-3-ylmethyl)-1,4-thiazepane?
4-(piperidin-3-ylmethyl)-1,4-thiazepane has a molecular weight of 214.38 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-3-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 61419375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).