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

C13H26N2S — CID 62212359

IUPAC4-(3-piperidin-4-ylpropyl)-1,4-thiazepane
SMILESC1CSCCN(CCCC2CCNCC2)C1
InChIInChI=1S/C13H26N2S/c1(3-13-4-6-14-7-5-13)8-15-9-2-11-16-12-10-15/h13-14H,1-12H2
InChIKeyUPFXLPHNQKNELM-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.21
Rot. Bonds4

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

4-(3-piperidin-4-ylpropyl)-1,4-thiazepane (PubChem CID 62212359) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-piperidin-4-ylpropyl)-1,4-thiazepane
PubChem CID62212359
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name4-(3-piperidin-4-ylpropyl)-1,4-thiazepane
SMILESC1CSCCN(CCCC2CCNCC2)C1
InChIInChI=1S/C13H26N2S/c1(3-13-4-6-14-7-5-13)8-15-9-2-11-16-12-10-15/h13-14H,1-12H2
InChIKeyUPFXLPHNQKNELM-UHFFFAOYSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(3-piperidin-4-ylpropyl)-1,4-thiazepane?
The IUPAC name of 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane (CID 62212359) is 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane.
What is the SMILES notation for 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane?
The canonical SMILES for 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane is C1CSCCN(CCCC2CCNCC2)C1.
What is the InChIKey of 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane?
The InChIKey is UPFXLPHNQKNELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1(3-13-4-6-14-7-5-13)8-15-9-2-11-16-12-10-15/h13-14H,1-12H2.
What are the key properties of 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane?
4-(3-piperidin-4-ylpropyl)-1,4-thiazepane has a molecular weight of 242.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-4-ylpropyl)-1,4-thiazepane is sourced from PubChem (CID 62212359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).