N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

C15H22BrClN2O2S — CID 119935675

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCOc1ccc(C(C)NC(=O)CC2CSCCN2)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O2S.ClH/c1-10(11-3-4-14(20-2)13(16)7-11)18-15(19)8-12-9-21-6-5-17-12;/h3-4,7,10,12,17H,5-6,8-9H2,1-2H3,(H,18,19);1H
InChIKeyOQOZDSZDIMKWKC-UHFFFAOYSA-N
MW409.78 g/mol
LogP3.15
Rot. Bonds5

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119935675) has the molecular formula C15H22BrClN2O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119935675
Molecular FormulaC15H22BrClN2O2S
Molecular Weight409.78 g/mol
Exact Mass408.03
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCOc1ccc(C(C)NC(=O)CC2CSCCN2)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O2S.ClH/c1-10(11-3-4-14(20-2)13(16)7-11)18-15(19)8-12-9-21-6-5-17-12;/h3-4,7,10,12,17H,5-6,8-9H2,1-2H3,(H,18,19);1H
InChIKeyOQOZDSZDIMKWKC-UHFFFAOYSA-N
XLogP3.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66421239
N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937248
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119936763
N-[1-(4-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420296
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66422032
N-(1-naphthalen-2-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935893
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
CID 119935714
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937616
2-thiomorpholin-3-yl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 119937740
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119935675) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is COc1ccc(C(C)NC(=O)CC2CSCCN2)cc1Br.Cl.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is OQOZDSZDIMKWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S.ClH/c1-10(11-3-4-14(20-2)13(16)7-11)18-15(19)8-12-9-21-6-5-17-12;/h3-4,7,10,12,17H,5-6,8-9H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 409.78 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119935675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).