lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate

C110H107BF5ILiN13O19S2 — CID 157340730

IUPAClithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate
SMILESCOC(=O)c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1.COC(=O)c1ccc2c(-c3ccc(F)cc3)cn(C(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.O.O=C(O)c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1.O=C(c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.OB(O)c1ccc(F)cc1.[Li+].[OH-]
InChIInChI=1S/C26H24FN5O2S.C21H20FNO4.C16H12FNO2.C15H10FNO2.C15H16INO4.C11H16N4OS.C6H6BFO2.Li.2H2O/c27-19-4-1-17(2-5-19)22-14-29-23-13-18(3-6-21(22)23)25(33)32-15-20(16-32)30-8-10-31(11-9-30)26(34)24-28-7-12-35-24;1-21(2,3)27-20(25)23-12-17(13-5-8-15(22)9-6-13)16-10-7-14(11-18(16)23)19(24)26-4;1-20-16(19)11-4-7-13-14(9-18-15(13)8-11)10-2-5-12(17)6-3-10;16-11-4-1-9(2-5-11)13-8-17-14-7-10(15(18)19)3-6-12(13)14;1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-6-3-1-5(2-4-6)7(9)10;;;/h1-7,12-14,20,29H,8-11,15-16H2;5-12H,1-4H3;2-9,18H,1H3;1-8,17H,(H,18,19);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,9-10H;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyBXBUTXFBSSKJSH-UHFFFAOYSA-M
MW2218.92 g/mol
LogP15.36
Rot. Bonds14

About lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate

lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate (PubChem CID 157340730) has the molecular formula C110H107BF5ILiN13O19S2 and a molecular weight of 2218.92 g/mol. Its IUPAC name is lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate
PubChem CID157340730
Molecular FormulaC110H107BF5ILiN13O19S2
Molecular Weight2218.92 g/mol
Exact Mass2217.65
IUPAC Namelithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate
SMILESCOC(=O)c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1.COC(=O)c1ccc2c(-c3ccc(F)cc3)cn(C(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.O.O=C(O)c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1.O=C(c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.OB(O)c1ccc(F)cc1.[Li+].[OH-]
InChIInChI=1S/C26H24FN5O2S.C21H20FNO4.C16H12FNO2.C15H10FNO2.C15H16INO4.C11H16N4OS.C6H6BFO2.Li.2H2O/c27-19-4-1-17(2-5-19)22-14-29-23-13-18(3-6-21(22)23)25(33)32-15-20(16-32)30-8-10-31(11-9-30)26(34)24-28-7-12-35-24;1-21(2,3)27-20(25)23-12-17(13-5-8-15(22)9-6-13)16-10-7-14(11-18(16)23)19(24)26-4;1-20-16(19)11-4-7-13-14(9-18-15(13)8-11)10-2-5-12(17)6-3-10;16-11-4-1-9(2-5-11)13-8-17-14-7-10(15(18)19)3-6-12(13)14;1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-6-3-1-5(2-4-6)7(9)10;;;/h1-7,12-14,20,29H,8-11,15-16H2;5-12H,1-4H3;2-9,18H,1H3;1-8,17H,(H,18,19);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,9-10H;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyBXBUTXFBSSKJSH-UHFFFAOYSA-M
XLogP15.36
TPSA433.21 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.92
LogP ≤ 515.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate with MolForge

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Related Compounds

(3-phenyl-1H-indol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840730
[3-(4-fluorophenyl)-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840992
[3-(3-fluorophenyl)-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840614
tert-butyl 4-[4-(6-fluoro-1H-indol-3-yl)benzoyl]piperazine-1-carboxylate
CID 135285743
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
(3-phenyl-1H-indol-6-yl)-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260147
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
(2,3-diphenyl-1H-indol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840418
[3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840689
[5-(4-fluorophenyl)-2-pyridinyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840313
[6-(4-fluorophenyl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840868
(4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840043

Frequently Asked Questions

What is the IUPAC name of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate?
The IUPAC name of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate (CID 157340730) is lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate.
What is the SMILES notation for lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate?
The canonical SMILES for lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate is COC(=O)c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1.COC(=O)c1ccc2c(-c3ccc(F)cc3)cn(C(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.O.O=C(O)c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1.O=C(c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.OB(O)c1ccc(F)cc1.[Li+].[OH-].
What is the InChIKey of lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate?
The InChIKey is BXBUTXFBSSKJSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24FN5O2S.C21H20FNO4.C16H12FNO2.C15H10FNO2.C15H16INO4.C11H16N4OS.C6H6BFO2.Li.2H2O/c27-19-4-1-17(2-5-19)22-14-29-23-13-18(3-6-21(22)23)25(33)32-15-20(16-32)30-8-10-31(11-9-30)26(34)24-28-7-12-35-24;1-21(2,3)27-20(25)23-12-17(13-5-8-15(22)9-6-13)16-10-7-14(11-18(16)23)19(24)26-4;1-20-16(19)11-4-7-13-14(9-18-15(13)8-11)10-2-5-12(17)6-3-10;16-11-4-1-9(2-5-11)13-8-17-14-7-10(15(18)19)3-6-12(13)14;1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-6-3-1-5(2-4-6)7(9)10;;;/h1-7,12-14,20,29H,8-11,15-16H2;5-12H,1-4H3;2-9,18H,1H3;1-8,17H,(H,18,19);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,9-10H;;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;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate?
lithium;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate has a molecular weight of 2218.92 g/mol, XLogP of 15.36, 14 rotatable bonds, 7 hydrogen bond donors, and 26 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;1-O-tert-butyl 6-O-methyl 3-(4-fluorophenyl)indole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-1H-indole-6-carboxylic acid;[3-(4-fluorophenyl)-1H-indol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-(4-fluorophenyl)-1H-indole-6-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 157340730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).