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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine

C118H102F5N25O14S5 — CID 159328724

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine (PubChem CID 159328724) has the molecular formula C118H102F5N25O14S5 and a molecular weight of 2349.60 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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine.

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine
• PubChem CID: 159328724
• Molecular Formula: C118H102F5N25O14S5
• Molecular Weight: 2349.60 g/mol
• Exact Mass: 2347.66
• 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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine
• SMILES: C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc(F)c4cnccc4c3)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.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3F)o2)c1.COc1cc(Nc2ncc(-c3cnc4cccnn34)o2)cc(OC)c1OC
• InChI: InChI=1S/5C20H17FN4O2S.C18H17N5O4/c1-28(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;1-28(2,26)25-15-5-3-4-14(10-15)24-20-23-12-18(27-20)17-7-6-13-11-22-9-8-16(13)19(17)21;1-24-13-7-11(8-14(25-2)17(13)26-3)22-18-20-10-15(27-18)12-9-19-16-5-4-6-21-23(12)16/h5*3-12H,1H2,2H3,(H,23,24)(H,25,26);4-10H,1-3H3,(H,20,22)
• InChIKey: LERXZRSMLDWWSY-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 496.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2349.60
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine?

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine (CID 159328724) 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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine.

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine?

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc(F)c4cnccc4c3)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.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3F)o2)c1.COc1cc(Nc2ncc(-c3cnc4cccnn34)o2)cc(OC)c1OC.

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine?

The InChIKey is LERXZRSMLDWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H17FN4O2S.C18H17N5O4/c1-28(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;1-28(2,26)25-15-5-3-4-14(10-15)24-20-23-12-18(27-20)17-7-6-13-11-22-9-8-16(13)19(17)21;1-24-13-7-11(8-14(25-2)17(13)26-3)22-18-20-10-15(27-18)12-9-19-16-5-4-6-21-23(12)16/h5*3-12H,1H2,2H3,(H,23,24)(H,25,26);4-10H,1-3H3,(H,20,22).

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine?

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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine has a molecular weight of 2349.60 g/mol, XLogP of 25.38, 31 rotatable bonds, 11 hydrogen bond donors, and 34 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-(5-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;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 159328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).