[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane

C₈₉H₉₆F₄N₁₆O₁₃S₂ — CID 160532350

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane (PubChem CID 160532350) has the molecular formula C₈₉H₉₆F₄N₁₆O₁₃S₂ and a molecular weight of 1737.97 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane
• PubChem CID: 160532350
• Molecular Formula: C₈₉H₉₆F₄N₁₆O₁₃S₂
• Molecular Weight: 1737.97 g/mol
• Exact Mass: 1736.67
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane
• SMILES: CCO.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1.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
• InChI: InChI=1S/C26H25FN6O2S.C16H13FN2O2.C15H11FN2O2.C14H13FN2O2.C11H16N4OS.C5H12O3.C2H6O/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;1-10-18-14-9-11(16(20)21-2)3-8-15(14)19(10)13-6-4-12(17)5-7-13;1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12;1-19-14(18)9-2-7-13(12(16)8-9)17-11-5-3-10(15)4-6-11;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/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
• InChIKey: QVSBWBQJATXMRF-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 334.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.97
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane (CID 160532350) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane is CCO.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1.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.

What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane?

The InChIKey is QVSBWBQJATXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S.C16H13FN2O2.C15H11FN2O2.C14H13FN2O2.C11H16N4OS.C5H12O3.C2H6O/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;1-10-18-14-9-11(16(20)21-2)3-8-15(14)19(10)13-6-4-12(17)5-7-13;1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12;1-19-14(18)9-2-7-13(12(16)8-9)17-11-5-3-10(15)4-6-11;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/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.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane has a molecular weight of 1737.97 g/mol, XLogP of 13.05, 16 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane is sourced from PubChem (CID 160532350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160532350 — identifiers, structure, computed properties (public domain)

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