lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate

C89H99LiN12O12S2 — CID 158052536

About lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate

lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate (PubChem CID 158052536) has the molecular formula C89H99LiN12O12S2 and a molecular weight of 1599.92 g/mol. Its IUPAC name is lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate
• PubChem CID: 158052536
• Molecular Formula: C89H99LiN12O12S2
• Molecular Weight: 1599.92 g/mol
• Exact Mass: 1598.71
• IUPAC Name: lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate
• SMILES: COC(=O)c1ccc2c(c1)CCN2.COC(=O)c1ccc2c(c1)CCN2Cc1ccccc1.COC(=O)c1ccc2c(c1)CCN2Cc1ccccc1.O.O=C(c1ccc2c(c1)CCN2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=Cc1ccccc1.[Li+].[OH-]
• InChI: InChI=1S/C27H29N5O2S.2C17H17NO2.C11H16N4OS.C10H11NO2.C7H6O.Li.2H2O/c33-26(22-6-7-24-21(16-22)8-10-31(24)17-20-4-2-1-3-5-20)32-18-23(19-32)29-11-13-30(14-12-29)27(34)25-28-9-15-35-25;2*1-20-17(19)15-7-8-16-14(11-15)9-10-18(16)12-13-5-3-2-4-6-13;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;8-6-7-4-2-1-3-5-7;;;/h1-7,9,15-16,23H,8,10-14,17-19H2;2*2-8,11H,9-10,12H2,1H3;1,6,9,12H,2-5,7-8H2;2-3,6,11H,4-5H2,1H3;1-6H;;2*1H2/q;;;;;;+1;;/p-1
• InChIKey: VLBHIBUXALNVEC-UHFFFAOYSA-M
• XLogP: 7.88
• TPSA: 284.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.92
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate?

The IUPAC name of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate (CID 158052536) is lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate.

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

The canonical SMILES for lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate is COC(=O)c1ccc2c(c1)CCN2.COC(=O)c1ccc2c(c1)CCN2Cc1ccccc1.COC(=O)c1ccc2c(c1)CCN2Cc1ccccc1.O.O=C(c1ccc2c(c1)CCN2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=Cc1ccccc1.[Li+].[OH-].

What is the InChIKey of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate?

The InChIKey is VLBHIBUXALNVEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N5O2S.2C17H17NO2.C11H16N4OS.C10H11NO2.C7H6O.Li.2H2O/c33-26(22-6-7-24-21(16-22)8-10-31(24)17-20-4-2-1-3-5-20)32-18-23(19-32)29-11-13-30(14-12-29)27(34)25-28-9-15-35-25;2*1-20-17(19)15-7-8-16-14(11-15)9-10-18(16)12-13-5-3-2-4-6-13;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;8-6-7-4-2-1-3-5-7;;;/h1-7,9,15-16,23H,8,10-14,17-19H2;2*2-8,11H,9-10,12H2,1H3;1,6,9,12H,2-5,7-8H2;2-3,6,11H,4-5H2,1H3;1-6H;;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;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate?

lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate has a molecular weight of 1599.92 g/mol, XLogP of 7.88, 15 rotatable bonds, 2 hydrogen bond donors, and 22 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;benzaldehyde;(1-benzyl-2,3-dihydroindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bis(methyl 1-benzyl-2,3-dihydroindole-5-carboxylate);methyl 2,3-dihydro-1H-indole-5-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 158052536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).