N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H33BrN4O2S — CID 1031313

About N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031313) has the molecular formula C28H33BrN4O2S and a molecular weight of 569.57 g/mol. Its IUPAC name is N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 1031313
• Molecular Formula: C28H33BrN4O2S
• Molecular Weight: 569.57 g/mol
• Exact Mass: 568.15
• IUPAC Name: N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CCN1CCCC1)C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C28H33BrN4O2S/c1-22-13-18-36-26(22)20-33(19-23-7-3-2-4-8-23)27(34)21-32(17-16-31-14-5-6-15-31)28(35)30-25-11-9-24(29)10-12-25/h2-4,7-13,18H,5-6,14-17,19-21H2,1H3,(H,30,35)
• InChIKey: DZYAIUTYZTVMQB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031313) is N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CCN1CCCC1)C(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is DZYAIUTYZTVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN4O2S/c1-22-13-18-36-26(22)20-33(19-23-7-3-2-4-8-23)27(34)21-32(17-16-31-14-5-6-15-31)28(35)30-25-11-9-24(29)10-12-25/h2-4,7-13,18H,5-6,14-17,19-21H2,1H3,(H,30,35).

What are the key properties of N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 569.57 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).