N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

C17H26BrClN2OS — CID 119939586

IUPACN-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCCC(CNC(=O)CC1CSCCN1)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C17H25BrN2OS.ClH/c1-2-13(8-14-4-3-5-15(18)9-14)11-20-17(21)10-16-12-22-7-6-19-16;/h3-5,9,13,16,19H,2,6-8,10-12H2,1H3,(H,20,21);1H
InChIKeyOZJGLEZVISBPQZ-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride

N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119939586) has the molecular formula C17H26BrClN2OS and a molecular weight of 421.83 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119939586
Molecular FormulaC17H26BrClN2OS
Molecular Weight421.83 g/mol
Exact Mass420.06
IUPAC NameN-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCCC(CNC(=O)CC1CSCCN1)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C17H25BrN2OS.ClH/c1-2-13(8-14-4-3-5-15(18)9-14)11-20-17(21)10-16-12-22-7-6-19-16;/h3-5,9,13,16,19H,2,6-8,10-12H2,1H3,(H,20,21);1H
InChIKeyOZJGLEZVISBPQZ-UHFFFAOYSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586628
methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119938884
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971
N-[2-(3-methylphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937610
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
CID 119936533
N-[(3-ethoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936440
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide
CID 119936534
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939438
N-[[3-(methoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936585
N-[(5-bromo-2-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 146134018
2-amino-N-[2-[(3-bromophenyl)methyl]butyl]-2-methylpropanamide
CID 119330786
N-[2-[(3-bromophenyl)methyl]butyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119796446

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119939586) is N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is CCC(CNC(=O)CC1CSCCN1)Cc1cccc(Br)c1.Cl.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is OZJGLEZVISBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2OS.ClH/c1-2-13(8-14-4-3-5-15(18)9-14)11-20-17(21)10-16-12-22-7-6-19-16;/h3-5,9,13,16,19H,2,6-8,10-12H2,1H3,(H,20,21);1H.
What are the key properties of N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 421.83 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119939586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).