5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide

C26H35BrN4O3S — CID 70888449

About 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide

5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 70888449) has the molecular formula C26H35BrN4O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
• PubChem CID: 70888449
• Molecular Formula: C26H35BrN4O3S
• Molecular Weight: 563.56 g/mol
• Exact Mass: 562.16
• IUPAC Name: 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
• SMILES: CCN(C)CC1CCCCN1C(=O)c1ccc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)cc1C
• InChI: InChI=1S/C26H35BrN4O3S/c1-4-29(3)16-20-7-5-6-12-30(20)26(34)21-9-8-19(13-17(21)2)31-15-18(14-24(31)32)28-25(33)22-10-11-23(27)35-22/h8-9,11,13,18,20,22H,4-7,10,12,14-16H2,1-3H3,(H,28,33)
• InChIKey: ZAMPTKFOOZVGQY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide (CID 70888449) is 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide is CCN(C)CC1CCCCN1C(=O)c1ccc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)cc1C.

What is the InChIKey of 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?

The InChIKey is ZAMPTKFOOZVGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN4O3S/c1-4-29(3)16-20-7-5-6-12-30(20)26(34)21-9-8-19(13-17(21)2)31-15-18(14-24(31)32)28-25(33)22-10-11-23(27)35-22/h8-9,11,13,18,20,22H,4-7,10,12,14-16H2,1-3H3,(H,28,33).

What are the key properties of 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?

5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 70888449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).