[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone

C12H22N2OS2 — CID 119596392

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone
SMILESCC(N)C1CCCN(C(=O)C2CSCCS2)C1
InChIInChI=1S/C12H22N2OS2/c1-9(13)10-3-2-4-14(7-10)12(15)11-8-16-5-6-17-11/h9-11H,2-8,13H2,1H3
InChIKeyARNCVRHZFUNITG-UHFFFAOYSA-N
MW274.46 g/mol
LogP1.42
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone (PubChem CID 119596392) has the molecular formula C12H22N2OS2 and a molecular weight of 274.46 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone
PubChem CID119596392
Molecular FormulaC12H22N2OS2
Molecular Weight274.46 g/mol
Exact Mass274.12
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone
SMILESCC(N)C1CCCN(C(=O)C2CSCCS2)C1
InChIInChI=1S/C12H22N2OS2/c1-9(13)10-3-2-4-14(7-10)12(15)11-8-16-5-6-17-11/h9-11H,2-8,13H2,1H3
InChIKeyARNCVRHZFUNITG-UHFFFAOYSA-N
XLogP1.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398531
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 119594689
[3-(1-aminoethyl)piperidin-1-yl]-cycloheptylmethanone;hydrochloride
CID 119595993
[3-(1-aminoethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260950
[3-(1-aminoethyl)piperidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119594774
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
CID 95320381
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
[3-(1-aminoethyl)piperidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 119595332
1-[3-(1-aminoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one;hydrochloride
CID 119594099
[3-(1-aminoethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
CID 119596330
[3-(1-aminoethyl)piperidin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65160690
[3-(1-aminoethyl)piperidin-1-yl]-(2-cyclohexylcyclopropyl)methanone
CID 119593107

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone (CID 119596392) is [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone is CC(N)C1CCCN(C(=O)C2CSCCS2)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone?
The InChIKey is ARNCVRHZFUNITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-9(13)10-3-2-4-14(7-10)12(15)11-8-16-5-6-17-11/h9-11H,2-8,13H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone has a molecular weight of 274.46 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 119596392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).