N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide

C19H20ClFN6O2S — CID 145190734

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 145190734) has the molecular formula C19H20ClFN6O2S and a molecular weight of 450.93 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• PubChem CID: 145190734
• Molecular Formula: C19H20ClFN6O2S
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.10
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• SMILES: O=S1CCCC(CNc2nc3nccc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)C1
• InChI: InChI=1S/C19H20ClFN6O2S/c20-14-8-12(3-4-15(14)21)24-17(27-28)13-5-6-22-18-16(13)25-19(26-18)23-9-11-2-1-7-30(29)10-11/h3-6,8,11,28H,1-2,7,9-10H2,(H,24,27)(H2,22,23,25,26)
• InChIKey: AWOOEEOGRRNDDR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 145190734) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is O=S1CCCC(CNc2nc3nccc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)C1.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The InChIKey is AWOOEEOGRRNDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2S/c20-14-8-12(3-4-15(14)21)24-17(27-28)13-5-6-22-18-16(13)25-19(26-18)23-9-11-2-1-7-30(29)10-11/h3-6,8,11,28H,1-2,7,9-10H2,(H,24,27)(H2,22,23,25,26).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 450.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 145190734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).