5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

C27H35BrN4O3S — CID 58713447

About 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58713447) has the molecular formula C27H35BrN4O3S and a molecular weight of 575.57 g/mol. Its IUPAC name is 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 58713447
• Molecular Formula: C27H35BrN4O3S
• Molecular Weight: 575.57 g/mol
• Exact Mass: 574.16
• IUPAC Name: 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: CCNCCCC1CCN(C(=O)c2ccc(N3CC(NC(=O)c4ccc(Br)s4)CC3=O)cc2C)CC1
• InChI: InChI=1S/C27H35BrN4O3S/c1-3-29-12-4-5-19-10-13-31(14-11-19)27(35)22-7-6-21(15-18(22)2)32-17-20(16-25(32)33)30-26(34)23-8-9-24(28)36-23/h6-9,15,19-20,29H,3-5,10-14,16-17H2,1-2H3,(H,30,34)
• InChIKey: MDXRXBHWNPJXFR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 58713447) is 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is CCNCCCC1CCN(C(=O)c2ccc(N3CC(NC(=O)c4ccc(Br)s4)CC3=O)cc2C)CC1.

What is the InChIKey of 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is MDXRXBHWNPJXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN4O3S/c1-3-29-12-4-5-19-10-13-31(14-11-19)27(35)22-7-6-21(15-18(22)2)32-17-20(16-25(32)33)30-26(34)23-8-9-24(28)36-23/h6-9,15,19-20,29H,3-5,10-14,16-17H2,1-2H3,(H,30,34).

What are the key properties of 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?

5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58713447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).