3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide

C20H21BrN2O3S — CID 56551508

IUPAC3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide
SMILESCc1cc(Br)c(O)c(C(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)c1
InChIInChI=1S/C20H21BrN2O3S/c1-13-10-16(19(25)17(21)11-13)20(26)22-15-4-2-14(3-5-15)12-18(24)23-6-8-27-9-7-23/h2-5,10-11,25H,6-9,12H2,1H3,(H,22,26)
InChIKeyJYYXOIBQFVZVJH-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.83
Rot. Bonds4

About 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide

3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide (PubChem CID 56551508) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide
PubChem CID56551508
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide
SMILESCc1cc(Br)c(O)c(C(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)c1
InChIInChI=1S/C20H21BrN2O3S/c1-13-10-16(19(25)17(21)11-13)20(26)22-15-4-2-14(3-5-15)12-18(24)23-6-8-27-9-7-23/h2-5,10-11,25H,6-9,12H2,1H3,(H,22,26)
InChIKeyJYYXOIBQFVZVJH-UHFFFAOYSA-N
XLogP3.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95157329
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 56552323
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
CID 60611963
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanamide
CID 119310610
1-(4-methylcyclohexyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60612038
N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
CID 56520484
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-2-phenylpropanamide
CID 120590930
2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone
CID 75385250
1-(cyclohexylmethyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60611862
5-amino-2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 120620954
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60612014

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide (CID 56551508) is 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide is Cc1cc(Br)c(O)c(C(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)c1.
What is the InChIKey of 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide?
The InChIKey is JYYXOIBQFVZVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-13-10-16(19(25)17(21)11-13)20(26)22-15-4-2-14(3-5-15)12-18(24)23-6-8-27-9-7-23/h2-5,10-11,25H,6-9,12H2,1H3,(H,22,26).
What are the key properties of 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide?
3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide has a molecular weight of 449.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide is sourced from PubChem (CID 56551508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).