1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone

C14H26N2OS — CID 83135935

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
SMILESCNCC1CCCN(C(=O)CC2CCSCC2)C1
InChIInChI=1S/C14H26N2OS/c1-15-10-13-3-2-6-16(11-13)14(17)9-12-4-7-18-8-5-12/h12-13,15H,2-11H2,1H3
InChIKeyZOTXAIGTEDCSAV-UHFFFAOYSA-N
MW270.44 g/mol
LogP1.98
Rot. Bonds4

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone (PubChem CID 83135935) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
PubChem CID83135935
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
SMILESCNCC1CCCN(C(=O)CC2CCSCC2)C1
InChIInChI=1S/C14H26N2OS/c1-15-10-13-3-2-6-16(11-13)14(17)9-12-4-7-18-8-5-12/h12-13,15H,2-11H2,1H3
InChIKeyZOTXAIGTEDCSAV-UHFFFAOYSA-N
XLogP1.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
2-cyclopentyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241290
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone
CID 124687749
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
2-cyclobutyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 103806634
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563
2-cyclohexyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241326
1,4-dithian-2-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398531
3-methoxy-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119395545
3,5-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119397824

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone (CID 83135935) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone is CNCC1CCCN(C(=O)CC2CCSCC2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone?
The InChIKey is ZOTXAIGTEDCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-15-10-13-3-2-6-16(11-13)14(17)9-12-4-7-18-8-5-12/h12-13,15H,2-11H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone has a molecular weight of 270.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83135935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).