[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate

C93H110Cl2F6N14O22SSn — CID 159040714

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate (PubChem CID 159040714) has the molecular formula C93H110Cl2F6N14O22SSn and a molecular weight of 2111.65 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate
• PubChem CID: 159040714
• Molecular Formula: C93H110Cl2F6N14O22SSn
• Molecular Weight: 2111.65 g/mol
• Exact Mass: 2110.59
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate
• SMILES: C.C.C.CCO.CCO.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.COC(OC)OC.Cl[Sn]Cl.Nc1ccc(F)cc1.O.O.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
• InChI: InChI=1S/C15H11FN2O2.C14H11FN2O4.C14H9FN2O2.C14H13FN2O2.C11H16N4OS.C8H6FNO4.C6H6FN.C4H10O3.2C2H6O.3CH4.2ClH.2H2O.Sn/c1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;1-21-14(18)9-2-7-12(13(8-9)17(19)20)16-11-5-3-10(15)4-6-11;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17;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;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;;;;;;;;/h2-9H,1H3;2-8,16H,1H3;1-8H,(H,18,19);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;3*1H4;2*1H;2*1H2;/q;;;;;;;;;;;;;;;;;+2/p-2
• InChIKey: GQGHDDOKNOYJMH-UHFFFAOYSA-L
• XLogP: 16.28
• TPSA: 520.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2111.65
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate (CID 159040714) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate is C.C.C.CCO.CCO.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.COC(OC)OC.Cl[Sn]Cl.Nc1ccc(F)cc1.O.O.O=C(O)c1ccc2c(c1)ncn2-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;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?

The InChIKey is GQGHDDOKNOYJMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11FN2O2.C14H11FN2O4.C14H9FN2O2.C14H13FN2O2.C11H16N4OS.C8H6FNO4.C6H6FN.C4H10O3.2C2H6O.3CH4.2ClH.2H2O.Sn/c1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;1-21-14(18)9-2-7-12(13(8-9)17(19)20)16-11-5-3-10(15)4-6-11;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17;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;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;;;;;;;;/h2-9H,1H3;2-8,16H,1H3;1-8H,(H,18,19);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;3*1H4;2*1H;2*1H2;/q;;;;;;;;;;;;;;;;;+2/p-2.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate has a molecular weight of 2111.65 g/mol, XLogP of 16.28, 18 rotatable bonds, 8 hydrogen bond donors, and 31 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;dichlorotin;ethanol;4-fluoroaniline;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate is sourced from PubChem (CID 159040714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).