4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C28H31BrFN3O3S — CID 1028604

About 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 1028604) has the molecular formula C28H31BrFN3O3S and a molecular weight of 588.54 g/mol. Its IUPAC name is 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 1028604
• Molecular Formula: C28H31BrFN3O3S
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.13
• IUPAC Name: 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C28H31BrFN3O3S/c1-21-10-17-37-26(21)19-33(18-22-2-8-25(30)9-3-22)27(34)20-32(12-11-31-13-15-36-16-14-31)28(35)23-4-6-24(29)7-5-23/h2-10,17H,11-16,18-20H2,1H3
• InChIKey: QHVKQDLDAQIZIQ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	4.96
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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 1028604) is 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is QHVKQDLDAQIZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN3O3S/c1-21-10-17-37-26(21)19-33(18-22-2-8-25(30)9-3-22)27(34)20-32(12-11-31-13-15-36-16-14-31)28(35)23-4-6-24(29)7-5-23/h2-10,17H,11-16,18-20H2,1H3.

What are the key properties of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 588.54 g/mol, XLogP of 4.96, 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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 1028604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).