4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C27H29BrFN3O3S — CID 4063947

About 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 4063947) has the molecular formula C27H29BrFN3O3S and a molecular weight of 574.52 g/mol. Its IUPAC name is 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 4063947
• Molecular Formula: C27H29BrFN3O3S
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.11
• IUPAC Name: 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(CN(CCN1CCOCC1)C(=O)c1ccc(Br)cc1)N(Cc1ccc(F)cc1)Cc1cccs1
• InChI: InChI=1S/C27H29BrFN3O3S/c28-23-7-5-22(6-8-23)27(34)31(12-11-30-13-15-35-16-14-30)20-26(33)32(19-25-2-1-17-36-25)18-21-3-9-24(29)10-4-21/h1-10,17H,11-16,18-20H2
• InChIKey: UMVIOGGIRLIUPL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 4063947) is 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(CN(CCN1CCOCC1)C(=O)c1ccc(Br)cc1)N(Cc1ccc(F)cc1)Cc1cccs1.

What is the InChIKey of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is UMVIOGGIRLIUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrFN3O3S/c28-23-7-5-22(6-8-23)27(34)31(12-11-30-13-15-35-16-14-30)20-26(33)32(19-25-2-1-17-36-25)18-21-3-9-24(29)10-4-21/h1-10,17H,11-16,18-20H2.

What are the key properties of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 574.52 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 4063947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).