2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C24H25BrFN3O3S — CID 3329454

IUPAC2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H25BrFN3O3S/c1-32-13-12-28(24(31)27-21-10-6-19(25)7-11-21)17-23(30)29(16-22-3-2-14-33-22)15-18-4-8-20(26)9-5-18/h2-11,14H,12-13,15-17H2,1H3,(H,27,31)
InChIKeyRRFMYJJCIWORGY-UHFFFAOYSA-N
MW534.45 g/mol
LogP5.36
Rot. Bonds10

About 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3329454) has the molecular formula C24H25BrFN3O3S and a molecular weight of 534.45 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3329454
Molecular FormulaC24H25BrFN3O3S
Molecular Weight534.45 g/mol
Exact Mass533.08
IUPAC Name2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H25BrFN3O3S/c1-32-13-12-28(24(31)27-21-10-6-19(25)7-11-21)17-23(30)29(16-22-3-2-14-33-22)15-18-4-8-20(26)9-5-18/h2-11,14H,12-13,15-17H2,1H3,(H,27,31)
InChIKeyRRFMYJJCIWORGY-UHFFFAOYSA-N
XLogP5.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3329454) is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is RRFMYJJCIWORGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O3S/c1-32-13-12-28(24(31)27-21-10-6-19(25)7-11-21)17-23(30)29(16-22-3-2-14-33-22)15-18-4-8-20(26)9-5-18/h2-11,14H,12-13,15-17H2,1H3,(H,27,31).
What are the key properties of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 534.45 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3329454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).