N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride

C14H19BrClN3O2S — CID 119938069

IUPACN-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)CC1CSCCN1.Cl
InChIInChI=1S/C14H18BrN3O2S.ClH/c1-9(19)17-12-3-2-10(15)6-13(12)18-14(20)7-11-8-21-5-4-16-11;/h2-3,6,11,16H,4-5,7-8H2,1H3,(H,17,19)(H,18,20);1H
InChIKeyPJHKYAWDUNRTEZ-UHFFFAOYSA-N
MW408.75 g/mol
LogP2.86
Rot. Bonds4

About N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride

N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride (PubChem CID 119938069) has the molecular formula C14H19BrClN3O2S and a molecular weight of 408.75 g/mol. Its IUPAC name is N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
PubChem CID119938069
Molecular FormulaC14H19BrClN3O2S
Molecular Weight408.75 g/mol
Exact Mass407.01
IUPAC NameN-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)CC1CSCCN1.Cl
InChIInChI=1S/C14H18BrN3O2S.ClH/c1-9(19)17-12-3-2-10(15)6-13(12)18-14(20)7-11-8-21-5-4-16-11;/h2-3,6,11,16H,4-5,7-8H2,1H3,(H,17,19)(H,18,20);1H
InChIKeyPJHKYAWDUNRTEZ-UHFFFAOYSA-N
XLogP2.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
CID 82708529
N-(5-bromo-2-oxo-1H-pyridin-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941546
N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide
CID 114259879
N-(5-acetamido-2-methoxyphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935224
N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
N-[(5-bromo-2-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 146134018
ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
CID 119934972
N-[2-(dimethylamino)phenyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941042
2-thiomorpholin-3-yl-N-(2,3,4-trimethoxyphenyl)acetamide
CID 119938248
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
N-(5-chloro-2-ethylsulfanylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938825

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride?
The IUPAC name of N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride (CID 119938069) is N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride.
What is the SMILES notation for N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride?
The canonical SMILES for N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride is CC(=O)Nc1ccc(Br)cc1NC(=O)CC1CSCCN1.Cl.
What is the InChIKey of N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride?
The InChIKey is PJHKYAWDUNRTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S.ClH/c1-9(19)17-12-3-2-10(15)6-13(12)18-14(20)7-11-8-21-5-4-16-11;/h2-3,6,11,16H,4-5,7-8H2,1H3,(H,17,19)(H,18,20);1H.
What are the key properties of N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride?
N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride has a molecular weight of 408.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119938069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).