2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone

C12H22N2OS — CID 61419530

IUPAC2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(CC1CCNCC1)N1CCCSCC1
InChIInChI=1S/C12H22N2OS/c15-12(10-11-2-4-13-5-3-11)14-6-1-8-16-9-7-14/h11,13H,1-10H2
InChIKeyWAVXQJOZILBDKK-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.34
Rot. Bonds2

About 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone

2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 61419530) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID61419530
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(CC1CCNCC1)N1CCCSCC1
InChIInChI=1S/C12H22N2OS/c15-12(10-11-2-4-13-5-3-11)14-6-1-8-16-9-7-14/h11,13H,1-10H2
InChIKeyWAVXQJOZILBDKK-UHFFFAOYSA-N
XLogP1.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone (CID 61419530) is 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone is O=C(CC1CCNCC1)N1CCCSCC1.
What is the InChIKey of 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is WAVXQJOZILBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c15-12(10-11-2-4-13-5-3-11)14-6-1-8-16-9-7-14/h11,13H,1-10H2.
What are the key properties of 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone?
2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 242.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 61419530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).