3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

C16H23ClN2OS — CID 119493125

IUPAC3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)C2CCSc3ccccc32)C1.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-17-12-5-4-9-18(11-12)16(19)14-8-10-20-15-7-3-2-6-13(14)15;/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3;1H
InChIKeyPLNAPHQBJRLKCR-UHFFFAOYSA-N
MW326.89 g/mol
LogP2.90
Rot. Bonds2

About 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119493125) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119493125
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)C2CCSc3ccccc32)C1.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-17-12-5-4-9-18(11-12)16(19)14-8-10-20-15-7-3-2-6-13(14)15;/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3;1H
InChIKeyPLNAPHQBJRLKCR-UHFFFAOYSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
CID 94014313
1-(cyclopropanecarbonyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 51103447
[4-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119563339
[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
[3-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107125909
cyclopropyl-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 94475773
cyclooctyl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493060
(3R)-3-(methylamino)-N-(2-methylphenyl)piperidine-1-carboxamide;hydrochloride
CID 172646427

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (CID 119493125) is 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is CNC1CCCN(C(=O)C2CCSc3ccccc32)C1.Cl.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is PLNAPHQBJRLKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c1-17-12-5-4-9-18(11-12)16(19)14-8-10-20-15-7-3-2-6-13(14)15;/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3;1H.
What are the key properties of 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromen-4-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119493125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).