(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone

C17H24N2OS — CID 120819085

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
SMILESCC1(C)CN(C(=O)C2SCCc3ccccc32)CCC1N
InChIInChI=1S/C17H24N2OS/c1-17(2)11-19(9-7-14(17)18)16(20)15-13-6-4-3-5-12(13)8-10-21-15/h3-6,14-15H,7-11,18H2,1-2H3
InChIKeyNZIACHKZDGWZHZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.60
Rot. Bonds1

About (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone (PubChem CID 120819085) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
PubChem CID120819085
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
SMILESCC1(C)CN(C(=O)C2SCCc3ccccc32)CCC1N
InChIInChI=1S/C17H24N2OS/c1-17(2)11-19(9-7-14(17)18)16(20)15-13-6-4-3-5-12(13)8-10-21-15/h3-6,14-15H,7-11,18H2,1-2H3
InChIKeyNZIACHKZDGWZHZ-UHFFFAOYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120809033
3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 120815594
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone
CID 120819844
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(1S,2S,3R)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]methanone
CID 129378060
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514453

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone (CID 120819085) is (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone is CC1(C)CN(C(=O)C2SCCc3ccccc32)CCC1N.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
The InChIKey is NZIACHKZDGWZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-17(2)11-19(9-7-14(17)18)16(20)15-13-6-4-3-5-12(13)8-10-21-15/h3-6,14-15H,7-11,18H2,1-2H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone has a molecular weight of 304.46 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone is sourced from PubChem (CID 120819085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).