[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone

C14H20N2OS — CID 107024092

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
SMILESCNCC1CCCN(C(=O)c2ccccc2S)C1
InChIInChI=1S/C14H20N2OS/c1-15-9-11-5-4-8-16(10-11)14(17)12-6-2-3-7-13(12)18/h2-3,6-7,11,15,18H,4-5,8-10H2,1H3
InChIKeyXETDSBDJUIVTJI-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.05
Rot. Bonds3

About [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone

[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone (PubChem CID 107024092) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
PubChem CID107024092
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
SMILESCNCC1CCCN(C(=O)c2ccccc2S)C1
InChIInChI=1S/C14H20N2OS/c1-15-9-11-5-4-8-16(10-11)14(17)12-6-2-3-7-13(12)18/h2-3,6-7,11,15,18H,4-5,8-10H2,1H3
InChIKeyXETDSBDJUIVTJI-UHFFFAOYSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107229128
(2-anilinophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395281
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
(4-fluorophenyl)-[2-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanone
CID 124687008
N-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]ethanesulfonamide
CID 119398279
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124688110
[3-(methylaminomethyl)piperidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119396946
[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119398089
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686
4-[(3R)-3-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 124684521

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone (CID 107024092) is [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone is CNCC1CCCN(C(=O)c2ccccc2S)C1.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone?
The InChIKey is XETDSBDJUIVTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-15-9-11-5-4-8-16(10-11)14(17)12-6-2-3-7-13(12)18/h2-3,6-7,11,15,18H,4-5,8-10H2,1H3.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone?
[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone has a molecular weight of 264.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone is sourced from PubChem (CID 107024092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).