N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide

C26H38N8O6S — CID 166401640

About N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide

N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide (PubChem CID 166401640) has the molecular formula C26H38N8O6S and a molecular weight of 590.71 g/mol. Its IUPAC name is N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide.

Molecular Properties

• Compound Name: N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide
• PubChem CID: 166401640
• Molecular Formula: C26H38N8O6S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.26
• IUPAC Name: N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide
• SMILES: Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)C(=O)NCCCN1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C26H38N8O6S/c1-31-20-22(41(38,39)34-15-17-40-18-16-34)19-23(31)24(35)29-8-9-30-26(37)25(36)28-5-2-10-32-11-13-33(14-12-32)21-3-6-27-7-4-21/h3-4,6-7,19-20H,2,5,8-18H2,1H3,(H,28,36)(H,29,35)(H,30,37)
• InChIKey: OLIMVHDNVDPXGM-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 158.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?

The IUPAC name of N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide (CID 166401640) is N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide.

What is the SMILES notation for N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?

The canonical SMILES for N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide is Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)C(=O)NCCCN1CCN(c2ccncc2)CC1.

What is the InChIKey of N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?

The InChIKey is OLIMVHDNVDPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O6S/c1-31-20-22(41(38,39)34-15-17-40-18-16-34)19-23(31)24(35)29-8-9-30-26(37)25(36)28-5-2-10-32-11-13-33(14-12-32)21-3-6-27-7-4-21/h3-4,6-7,19-20H,2,5,8-18H2,1H3,(H,28,36)(H,29,35)(H,30,37).

What are the key properties of N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?

N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide has a molecular weight of 590.71 g/mol, XLogP of -1.38, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide is sourced from PubChem (CID 166401640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).