2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H30BrN3O3S — CID 24980378

IUPAC2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C20H30BrN3O3S/c1-20(2,24-9-11-27-12-10-24)14-22-19(26)17(8-13-28-3)23-18(25)15-6-4-5-7-16(15)21/h4-7,17H,8-14H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyZMMKKLUOSARCSE-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.53
Rot. Bonds9

About 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 24980378) has the molecular formula C20H30BrN3O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID24980378
Molecular FormulaC20H30BrN3O3S
Molecular Weight472.45 g/mol
Exact Mass471.12
IUPAC Name2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C20H30BrN3O3S/c1-20(2,24-9-11-27-12-10-24)14-22-19(26)17(8-13-28-3)23-18(25)15-6-4-5-7-16(15)21/h4-7,17H,8-14H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyZMMKKLUOSARCSE-UHFFFAOYSA-N
XLogP2.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 24980378) is 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZMMKKLUOSARCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3S/c1-20(2,24-9-11-27-12-10-24)14-22-19(26)17(8-13-28-3)23-18(25)15-6-4-5-7-16(15)21/h4-7,17H,8-14H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 472.45 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24980378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).