N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide

C20H23ClFN7O2S — CID 155174359

About N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide

N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide (PubChem CID 155174359) has the molecular formula C20H23ClFN7O2S and a molecular weight of 479.97 g/mol. Its IUPAC name is N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide
• PubChem CID: 155174359
• Molecular Formula: C20H23ClFN7O2S
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.13
• IUPAC Name: N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide
• SMILES: Cc1ccc(F)c(C(C)C(NSc2ccc(Cl)c(/C(=N/N)NN)c2)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C20H23ClFN7O2S/c1-9-4-7-15(22)16(10(9)2)11(3)17(19-27-28-20(30)31-19)29-32-12-5-6-14(21)13(8-12)18(25-23)26-24/h4-8,11,17,29H,23-24H2,1-3H3,(H,25,26)(H,28,30)
• InChIKey: VFACWZFMIZNFPF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 147.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide?

The IUPAC name of N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide (CID 155174359) is N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide.

What is the SMILES notation for N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide?

The canonical SMILES for N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide is Cc1ccc(F)c(C(C)C(NSc2ccc(Cl)c(/C(=N/N)NN)c2)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide?

The InChIKey is VFACWZFMIZNFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O2S/c1-9-4-7-15(22)16(10(9)2)11(3)17(19-27-28-20(30)31-19)29-32-12-5-6-14(21)13(8-12)18(25-23)26-24/h4-8,11,17,29H,23-24H2,1-3H3,(H,25,26)(H,28,30).

What are the key properties of N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide?

N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide has a molecular weight of 479.97 g/mol, XLogP of 3.00, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-2-chloro-5-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanylbenzenecarboximidamide is sourced from PubChem (CID 155174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).