4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide

C25H41N7O3S — CID 5489417

About 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide

4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide (PubChem CID 5489417) has the molecular formula C25H41N7O3S and a molecular weight of 519.72 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide
• PubChem CID: 5489417
• Molecular Formula: C25H41N7O3S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.30
• IUPAC Name: 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide
• SMILES: CN(C)CCCC(=O)NCCNC1=NS(=O)N=C1NCCCOc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C25H41N7O3S/c1-31(2)15-7-11-23(33)26-13-14-28-25-24(29-36(34)30-25)27-12-8-18-35-22-10-6-9-21(19-22)20-32-16-4-3-5-17-32/h6,9-10,19H,3-5,7-8,11-18,20H2,1-2H3,(H,26,33)(H,27,29)(H,28,30)
• InChIKey: NRZGYBPILBLXJZ-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 110.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide?

The IUPAC name of 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide (CID 5489417) is 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide.

What is the SMILES notation for 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide?

The canonical SMILES for 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide is CN(C)CCCC(=O)NCCNC1=NS(=O)N=C1NCCCOc1cccc(CN2CCCCC2)c1.

What is the InChIKey of 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide?

The InChIKey is NRZGYBPILBLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O3S/c1-31(2)15-7-11-23(33)26-13-14-28-25-24(29-36(34)30-25)27-12-8-18-35-22-10-6-9-21(19-22)20-32-16-4-3-5-17-32/h6,9-10,19H,3-5,7-8,11-18,20H2,1-2H3,(H,26,33)(H,27,29)(H,28,30).

What are the key properties of 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide?

4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide has a molecular weight of 519.72 g/mol, XLogP of 1.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[2-[[1-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,5-thiadiazol-3-yl]amino]ethyl]butanamide is sourced from PubChem (CID 5489417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).