1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine

C101H96ClN21O12S5 — CID 158408516

About 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine

1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine (PubChem CID 158408516) has the molecular formula C101H96ClN21O12S5 and a molecular weight of 1991.80 g/mol. Its IUPAC name is 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine
• PubChem CID: 158408516
• Molecular Formula: C101H96ClN21O12S5
• Molecular Weight: 1991.80 g/mol
• Exact Mass: 1989.58
• IUPAC Name: 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine
• SMILES: C=S(C)(=O)Nc1cccc(/N=C2\N=CC(=c3ccc4c(c3)C=CN(O)C=4)O2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(CO)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(Cl)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(N)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(c3)CCNC4)o2)c1
• InChI: InChI=1S/C21H20N4O3S.C20H17ClN4O2S.C20H19N5O2S.C20H18N4O3S.C20H22N4O2S/c1-29(2,27)25-17-5-3-4-16(11-17)24-21-23-12-20(28-21)15-6-7-18-14(10-15)8-9-22-19(18)13-26;2*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)23-18-5-3-4-17(11-18)22-20-21-12-19(27-20)15-6-7-16-13-24(25)9-8-14(16)10-15;1-27(2,25)24-18-5-3-4-17(11-18)23-20-22-13-19(26-20)15-6-7-16-12-21-9-8-14(16)10-15/h3-12,26H,1,13H2,2H3,(H,23,24)(H,25,27);3-12H,1H2,2H3,(H,23,24)(H,25,26);3-12H,1H2,2H3,(H2,21,22)(H,23,24)(H,25,26);3-13,25H,1H2,2H3,(H,23,26);3-7,10-11,13,21H,1,8-9,12H2,2H3,(H,22,23)(H,24,25)/b;;;19-15?,22-20+
• InChIKey: AEPPXPLNUAHLAK-DJLNJUDQSA-N
• XLogP: 17.72
• TPSA: 452.11 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.80
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine?

The IUPAC name of 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine (CID 158408516) is 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine?

The canonical SMILES for 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine is C=S(C)(=O)Nc1cccc(/N=C2\N=CC(=c3ccc4c(c3)C=CN(O)C=4)O2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(CO)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(Cl)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(N)nccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(c3)CCNC4)o2)c1.

What is the InChIKey of 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine?

The InChIKey is AEPPXPLNUAHLAK-DJLNJUDQSA-N. The full InChI is InChI=1S/C21H20N4O3S.C20H17ClN4O2S.C20H19N5O2S.C20H18N4O3S.C20H22N4O2S/c1-29(2,27)25-17-5-3-4-16(11-17)24-21-23-12-20(28-21)15-6-7-18-14(10-15)8-9-22-19(18)13-26;2*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)23-18-5-3-4-17(11-18)22-20-21-12-19(27-20)15-6-7-16-13-24(25)9-8-14(16)10-15;1-27(2,25)24-18-5-3-4-17(11-18)23-20-22-13-19(26-20)15-6-7-16-12-21-9-8-14(16)10-15/h3-12,26H,1,13H2,2H3,(H,23,24)(H,25,27);3-12H,1H2,2H3,(H,23,24)(H,25,26);3-12H,1H2,2H3,(H2,21,22)(H,23,24)(H,25,26);3-13,25H,1H2,2H3,(H,23,26);3-7,10-11,13,21H,1,8-9,12H2,2H3,(H,22,23)(H,24,25)/b;;;19-15?,22-20+;.

What are the key properties of 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine?

1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine has a molecular weight of 1991.80 g/mol, XLogP of 17.72, 24 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(1-aminoisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1-chloroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-[[5-(2-hydroxyisoquinolin-6-ylidene)-1,3-oxazol-2-ylidene]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline;[6-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanol;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 158408516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).