N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

C25H28N6O4S2 — CID 121107873

About N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (PubChem CID 121107873) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

Molecular Properties

• Compound Name: N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
• PubChem CID: 121107873
• Molecular Formula: C25H28N6O4S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
• SMILES: O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
• InChI: InChI=1S/C25H28N6O4S2/c32-24(28-16-18-7-12-30(13-8-18)22-17-26-9-10-27-22)25(33)29-20-6-5-19-3-1-11-31(21(19)15-20)37(34,35)23-4-2-14-36-23/h2,4-6,9-10,14-15,17-18H,1,3,7-8,11-13,16H2,(H,28,32)(H,29,33)
• InChIKey: NWXIGFSDRAFFOX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?

The IUPAC name of N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (CID 121107873) is N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

What is the SMILES notation for N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?

The canonical SMILES for N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2.

What is the InChIKey of N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?

The InChIKey is NWXIGFSDRAFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c32-24(28-16-18-7-12-30(13-8-18)22-17-26-9-10-27-22)25(33)29-20-6-5-19-3-1-11-31(21(19)15-20)37(34,35)23-4-2-14-36-23/h2,4-6,9-10,14-15,17-18H,1,3,7-8,11-13,16H2,(H,28,32)(H,29,33).

What are the key properties of N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?

N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide has a molecular weight of 540.67 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is sourced from PubChem (CID 121107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).