sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane

C91H105F5N17NaO12S2 — CID 157422268

About sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane

sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane (PubChem CID 157422268) has the molecular formula C91H105F5N17NaO12S2 and a molecular weight of 1812.07 g/mol. Its IUPAC name is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane.

Molecular Properties

• Compound Name: sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane
• PubChem CID: 157422268
• Molecular Formula: C91H105F5N17NaO12S2
• Molecular Weight: 1812.07 g/mol
• Exact Mass: 1810.75
• IUPAC Name: sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane
• SMILES: C.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1.CCO.COC(C)(OC)OC.Cc1nc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2n1-c1ccc(F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[2H]CF.[NH-]O.[Na+]
• InChI: InChI=1S/C26H25FN6O2S.C16H13FN2O.C15H11FN2O2.C14H13FN2O.C11H16N4OS.C5H12O3.C2H6O.CH3F.CH4.H2NO.Na/c1-17-29-22-14-18(2-7-23(22)33(17)20-5-3-19(27)4-6-20)25(34)32-15-21(16-32)30-9-11-31(12-10-30)26(35)24-28-8-13-36-24;1-10(20)12-3-8-16-15(9-12)18-11(2)19(16)14-6-4-13(17)5-7-14;1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-5(6-2,7-3)8-4;1-2-3;1-2;;1-2;/h2-8,13-14,21H,9-12,15-16H2,1H3;3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-4H3;3H,2H2,1H3;1H3;1H4;1-2H;/q;;;;;;;;;-1;+1/i;;;;;;;1D
• InChIKey: BPNXMOXSQUROBS-MXDNDXKOSA-N
• XLogP: 12.54
• TPSA: 360.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.07
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane?

The IUPAC name of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane (CID 157422268) is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane.

What is the SMILES notation for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane?

The canonical SMILES for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane is C.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1.CCO.COC(C)(OC)OC.Cc1nc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2n1-c1ccc(F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[2H]CF.[NH-]O.[Na+].

What is the InChIKey of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane?

The InChIKey is BPNXMOXSQUROBS-MXDNDXKOSA-N. The full InChI is InChI=1S/C26H25FN6O2S.C16H13FN2O.C15H11FN2O2.C14H13FN2O.C11H16N4OS.C5H12O3.C2H6O.CH3F.CH4.H2NO.Na/c1-17-29-22-14-18(2-7-23(22)33(17)20-5-3-19(27)4-6-20)25(34)32-15-21(16-32)30-9-11-31(12-10-30)26(35)24-28-8-13-36-24;1-10(20)12-3-8-16-15(9-12)18-11(2)19(16)14-6-4-13(17)5-7-14;1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-5(6-2,7-3)8-4;1-2-3;1-2;;1-2;/h2-8,13-14,21H,9-12,15-16H2,1H3;3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-4H3;3H,2H2,1H3;1H3;1H4;1-2H;/q;;;;;;;;;-1;+1/i;;;;;;;1D;;;.

What are the key properties of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane?

sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane has a molecular weight of 1812.07 g/mol, XLogP of 12.54, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;1,1,1-trimethoxyethane is sourced from PubChem (CID 157422268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).