1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine

C100H85F5N20O10S5 — CID 159080303

About 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine

1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine (PubChem CID 159080303) has the molecular formula C100H85F5N20O10S5 and a molecular weight of 1982.23 g/mol. Its IUPAC name is 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
• PubChem CID: 159080303
• Molecular Formula: C100H85F5N20O10S5
• Molecular Weight: 1982.23 g/mol
• Exact Mass: 1980.53
• IUPAC Name: 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
• SMILES: C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc(F)c4cnccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc4ccncc4cc3F)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(F)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnc(F)cc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cncc(F)c4c3)o2)c1
• InChI: InChI=1S/5C20H17FN4O2S/c1-28(2,26)25-16-5-3-4-15(10-16)24-20-23-12-19(27-20)17-8-13-6-7-22-11-14(13)9-18(17)21;1-28(2,26)25-16-5-3-4-15(10-16)24-20-23-12-19(27-20)14-8-13-6-7-22-11-17(13)18(21)9-14;1-28(2,26)25-17-5-3-4-16(10-17)24-20-23-12-18(27-20)13-6-7-14-11-22-19(21)9-15(14)8-13;1-28(2,26)25-16-5-3-4-15(9-16)24-20-23-12-19(27-20)13-6-7-14-10-22-11-18(21)17(14)8-13;1-28(2,26)25-16-5-3-4-15(11-16)24-20-23-12-18(27-20)14-6-7-17-13(10-14)8-9-22-19(17)21/h5*3-12H,1H2,2H3,(H,23,24)(H,25,26)
• InChIKey: KATSUALASOUDLO-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 400.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.23
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

The IUPAC name of 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine (CID 159080303) is 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc(F)c4cnccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc4ccncc4cc3F)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(F)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnc(F)cc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cncc(F)c4c3)o2)c1.

What is the InChIKey of 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

The InChIKey is KATSUALASOUDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H17FN4O2S/c1-28(2,26)25-16-5-3-4-15(10-16)24-20-23-12-19(27-20)17-8-13-6-7-22-11-14(13)9-18(17)21;1-28(2,26)25-16-5-3-4-15(10-16)24-20-23-12-19(27-20)14-8-13-6-7-22-11-17(13)18(21)9-14;1-28(2,26)25-17-5-3-4-16(10-17)24-20-23-12-18(27-20)13-6-7-14-11-22-19(21)9-15(14)8-13;1-28(2,26)25-16-5-3-4-15(9-16)24-20-23-12-19(27-20)13-6-7-14-10-22-11-18(21)17(14)8-13;1-28(2,26)25-16-5-3-4-15(11-16)24-20-23-12-18(27-20)14-6-7-17-13(10-14)8-9-22-19(17)21/h5*3-12H,1H2,2H3,(H,23,24)(H,25,26).

What are the key properties of 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine has a molecular weight of 1982.23 g/mol, XLogP of 22.23, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 159080303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).