(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride

C16H23ClN2OS — CID 119328219

IUPAC(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
SMILESCC1(C)CN(C(=O)C2Cc3ccccc3CN2)CCS1.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-16(2)11-18(7-8-20-16)15(19)14-9-12-5-3-4-6-13(12)10-17-14;/h3-6,14,17H,7-11H2,1-2H3;1H
InChIKeyBPHLQLNQZWOJFU-UHFFFAOYSA-N
MW326.89 g/mol
LogP2.48
Rot. Bonds1

About (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride

(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride (PubChem CID 119328219) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
PubChem CID119328219
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
SMILESCC1(C)CN(C(=O)C2Cc3ccccc3CN2)CCS1.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-16(2)11-18(7-8-20-16)15(19)14-9-12-5-3-4-6-13(12)10-17-14;/h3-6,14,17H,7-11H2,1-2H3;1H
InChIKeyBPHLQLNQZWOJFU-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63633373
(2,2-dimethylmorpholin-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896186
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 107219578
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
(2,2-dimethylthiomorpholin-4-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119791833
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336
[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 125118534

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
The IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride (CID 119328219) is (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride.
What is the SMILES notation for (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
The canonical SMILES for (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride is CC1(C)CN(C(=O)C2Cc3ccccc3CN2)CCS1.Cl.
What is the InChIKey of (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
The InChIKey is BPHLQLNQZWOJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c1-16(2)11-18(7-8-20-16)15(19)14-9-12-5-3-4-6-13(12)10-17-14;/h3-6,14,17H,7-11H2,1-2H3;1H.
What are the key properties of (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119328219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).