[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate

C91H96F4N20O14S2 — CID 158560844

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 158560844) has the molecular formula C91H96F4N20O14S2 and a molecular weight of 1834.02 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate
• PubChem CID: 158560844
• Molecular Formula: C91H96F4N20O14S2
• Molecular Weight: 1834.02 g/mol
• Exact Mass: 1832.68
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate
• SMILES: C.C.C.CCO.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1.O=C(O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1.O=C(c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C25H23FN6O3S.C15H11FN2O3.C14H9FN2O3.C14H13FN2O2.C11H16N4OS.C7H6N4O.C2H6O.3CH4/c26-17-2-4-18(5-3-17)32-21-6-1-16(13-20(21)28-25(32)35)23(33)31-14-19(15-31)29-8-10-30(11-9-29)24(34)22-27-7-12-36-22;1-21-14(19)9-2-7-13-12(8-9)17-15(20)18(13)11-5-3-10(16)4-6-11;15-9-2-4-10(5-3-9)17-12-6-1-8(13(18)19)7-11(12)16-14(17)20;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;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3;;;/h1-7,12-13,19H,8-11,14-15H2,(H,28,35);2-8H,1H3,(H,17,20);1-7H,(H,16,20)(H,18,19);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-6H;3H,2H2,1H3;3*1H4
• InChIKey: HQWFMZPENISJEL-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 419.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.02
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate (CID 158560844) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate is C.C.C.CCO.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1.O=C(O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1.O=C(c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=C(n1ccnc1)n1ccnc1.

What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate?

The InChIKey is HQWFMZPENISJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S.C15H11FN2O3.C14H9FN2O3.C14H13FN2O2.C11H16N4OS.C7H6N4O.C2H6O.3CH4/c26-17-2-4-18(5-3-17)32-21-6-1-16(13-20(21)28-25(32)35)23(33)31-14-19(15-31)29-8-10-30(11-9-29)24(34)22-27-7-12-36-22;1-21-14(19)9-2-7-13-12(8-9)17-15(20)18(13)11-5-3-10(16)4-6-11;15-9-2-4-10(5-3-9)17-12-6-1-8(13(18)19)7-11(12)16-14(17)20;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;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3;;;/h1-7,12-13,19H,8-11,14-15H2,(H,28,35);2-8H,1H3,(H,17,20);1-7H,(H,16,20)(H,18,19);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-6H;3H,2H2,1H3;3*1H4.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 1834.02 g/mol, XLogP of 11.91, 13 rotatable bonds, 8 hydrogen bond donors, and 29 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;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid;3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1H-benzimidazol-2-one;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 158560844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).