1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

C19H29ClN2OS — CID 119939972

IUPAC1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCc1cccc(C2CCCCN2C(=O)CC2CSCCN2)c1C.Cl
InChIInChI=1S/C19H28N2OS.ClH/c1-14-6-5-7-17(15(14)2)18-8-3-4-10-21(18)19(22)12-16-13-23-11-9-20-16;/h5-7,16,18,20H,3-4,8-13H2,1-2H3;1H
InChIKeyPVKIZDVEQNJCPF-UHFFFAOYSA-N
MW368.97 g/mol
LogP3.87
Rot. Bonds3

About 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119939972) has the molecular formula C19H29ClN2OS and a molecular weight of 368.97 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119939972
Molecular FormulaC19H29ClN2OS
Molecular Weight368.97 g/mol
Exact Mass368.17
IUPAC Name1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCc1cccc(C2CCCCN2C(=O)CC2CSCCN2)c1C.Cl
InChIInChI=1S/C19H28N2OS.ClH/c1-14-6-5-7-17(15(14)2)18-8-3-4-10-21(18)19(22)12-16-13-23-11-9-20-16;/h5-7,16,18,20H,3-4,8-13H2,1-2H3;1H
InChIKeyPVKIZDVEQNJCPF-UHFFFAOYSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.97
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936713
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119935933
[2-(2-methylphenyl)pyrrolidin-1-yl]-thiomorpholin-3-ylmethanone
CID 82908300
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66420023
1-(2,3-dimethylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119938341
7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
CID 119937231
1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 96568595
N-[[1-(2-thiomorpholin-3-ylacetyl)piperidin-2-yl]methyl]methanesulfonamide;hydrochloride
CID 119936744
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937739
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119939972) is 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is Cc1cccc(C2CCCCN2C(=O)CC2CSCCN2)c1C.Cl.
What is the InChIKey of 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is PVKIZDVEQNJCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS.ClH/c1-14-6-5-7-17(15(14)2)18-8-3-4-10-21(18)19(22)12-16-13-23-11-9-20-16;/h5-7,16,18,20H,3-4,8-13H2,1-2H3;1H.
What are the key properties of 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 368.97 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119939972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).