lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate

C88H90ClLiN12O15S2 — CID 158489326

About lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate

lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate (PubChem CID 158489326) has the molecular formula C88H90ClLiN12O15S2 and a molecular weight of 1662.28 g/mol. Its IUPAC name is lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate
• PubChem CID: 158489326
• Molecular Formula: C88H90ClLiN12O15S2
• Molecular Weight: 1662.28 g/mol
• Exact Mass: 1660.59
• IUPAC Name: lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate
• SMILES: COC(=O)c1ccc2c(c1)CCN2.COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1.O.O=C(Cl)c1ccccc1.O=C(O)c1ccc2c(c1)CCN2C(=O)c1ccccc1.O=C(c1ccc2c(c1)CCN2C(=O)c1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[Li+].[OH-]
• InChI: InChI=1S/C27H27N5O3S.C17H15NO3.C16H13NO3.C11H16N4OS.C10H11NO2.C7H5ClO.Li.2H2O/c33-25(21-6-7-23-20(16-21)8-10-32(23)26(34)19-4-2-1-3-5-19)31-17-22(18-31)29-11-13-30(14-12-29)27(35)24-28-9-15-36-24;1-21-17(20)14-7-8-15-13(11-14)9-10-18(15)16(19)12-5-3-2-4-6-12;18-15(11-4-2-1-3-5-11)17-9-8-12-10-13(16(19)20)6-7-14(12)17;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;8-7(9)6-4-2-1-3-5-6;;;/h1-7,9,15-16,22H,8,10-14,17-18H2;2-8,11H,9-10H2,1H3;1-7,10H,8-9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;2-3,6,11H,4-5H2,1H3;1-5H;;2*1H2/q;;;;;;+1;;/p-1
• InChIKey: PRYNFIHHNYAOBO-UHFFFAOYSA-M
• XLogP: 7.27
• TPSA: 346.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.28
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate?

The IUPAC name of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate (CID 158489326) is lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate.

What is the SMILES notation for lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate?

The canonical SMILES for lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate is COC(=O)c1ccc2c(c1)CCN2.COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1.O.O=C(Cl)c1ccccc1.O=C(O)c1ccc2c(c1)CCN2C(=O)c1ccccc1.O=C(c1ccc2c(c1)CCN2C(=O)c1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[Li+].[OH-].

What is the InChIKey of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate?

The InChIKey is PRYNFIHHNYAOBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N5O3S.C17H15NO3.C16H13NO3.C11H16N4OS.C10H11NO2.C7H5ClO.Li.2H2O/c33-25(21-6-7-23-20(16-21)8-10-32(23)26(34)19-4-2-1-3-5-19)31-17-22(18-31)29-11-13-30(14-12-29)27(35)24-28-9-15-36-24;1-21-17(20)14-7-8-15-13(11-14)9-10-18(15)16(19)12-5-3-2-4-6-12;18-15(11-4-2-1-3-5-11)17-9-8-12-10-13(16(19)20)6-7-14(12)17;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;8-7(9)6-4-2-1-3-5-6;;;/h1-7,9,15-16,22H,8,10-14,17-18H2;2-8,11H,9-10H2,1H3;1-7,10H,8-9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;2-3,6,11H,4-5H2,1H3;1-5H;;2*1H2/q;;;;;;+1;;/p-1.

What are the key properties of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate?

lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate has a molecular weight of 1662.28 g/mol, XLogP of 7.27, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzoyl chloride;1-benzoyl-2,3-dihydroindole-5-carboxylic acid;methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate;methyl 2,3-dihydro-1H-indole-5-carboxylate;phenyl-[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-2,3-dihydroindol-1-yl]methanone;hydroxide;hydrate is sourced from PubChem (CID 158489326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).