N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide

C16H29IN6O4S — CID 110044430

About N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110044430) has the molecular formula C16H29IN6O4S and a molecular weight of 528.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110044430
• Molecular Formula: C16H29IN6O4S
• Molecular Weight: 528.42 g/mol
• Exact Mass: 528.10
• IUPAC Name: N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1.I
• InChI: InChI=1S/C16H28N6O4S.HI/c1-4-6-17-16(18-12-15(23)20(2)3)21-7-9-22(10-8-21)27(24,25)13-14-5-11-26-19-14;/h5,11H,4,6-10,12-13H2,1-3H3,(H,17,18);1H
• InChIKey: STJPPWOZFFXNDR-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 110044430) is N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1.I.

What is the InChIKey of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is STJPPWOZFFXNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O4S.HI/c1-4-6-17-16(18-12-15(23)20(2)3)21-7-9-22(10-8-21)27(24,25)13-14-5-11-26-19-14;/h5,11H,4,6-10,12-13H2,1-3H3,(H,17,18);1H.

What are the key properties of N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 528.42 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).