[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine

C104H124F8IN11O8SSi2 — CID 157164840

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 157164840) has the molecular formula C104H124F8IN11O8SSi2 and a molecular weight of 2023.33 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• PubChem CID: 157164840
• Molecular Formula: C104H124F8IN11O8SSi2
• Molecular Weight: 2023.33 g/mol
• Exact Mass: 2021.78
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• SMILES: C.CC(=O)c1ccc2[nH]ccc2c1F.CC(=O)c1ccc2c(ccn2-c2ccc(F)cc2)c1F.CC(=O)c1ccc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1F.CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(C(=O)O)ccc21.CN[C@H]1CCCC[C@@H]1NC.Fc1ccc(I)cc1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)c1F.O=C(c1nccs1)N1CCN(C2CNC2)CC1
• InChI: InChI=1S/C19H28FNOSi.C18H26FNO2Si.C16H11F2NO.C15H9F2NO2.C11H16N4OS.C10H8FNO.C8H18N2.C6H4FI.CH4/c1-12(2)23(13(3)4,14(5)6)21-11-10-17-18(21)9-8-16(15(7)22)19(17)20;1-11(2)23(12(3)4,13(5)6)20-10-9-14-16(20)8-7-15(17(14)19)18(21)22;1-10(20)13-6-7-15-14(16(13)18)8-9-19(15)12-4-2-11(17)3-5-12;16-9-1-3-10(4-2-9)18-8-7-11-13(18)6-5-12(14(11)17)15(19)20;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-6(13)7-2-3-9-8(10(7)11)4-5-12-9;1-9-7-5-3-4-6-8(7)10-2;7-5-1-3-6(8)4-2-5;/h8-14H,1-7H3;7-13H,1-6H3,(H,21,22);2-9H,1H3;1-8H,(H,19,20);1,6,9,12H,2-5,7-8H2;2-5,12H,1H3;7-10H,3-6H2,1-2H3;1-4H;1H4/t;;;;;;7-,8-;;/m......0../s1
• InChIKey: AMUBVMSTIIJLCT-CENRZSMSSA-N
• XLogP: 25.41
• TPSA: 233.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.33
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 157164840) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine is C.CC(=O)c1ccc2[nH]ccc2c1F.CC(=O)c1ccc2c(ccn2-c2ccc(F)cc2)c1F.CC(=O)c1ccc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1F.CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(C(=O)O)ccc21.CN[C@H]1CCCC[C@@H]1NC.Fc1ccc(I)cc1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)c1F.O=C(c1nccs1)N1CCN(C2CNC2)CC1.

What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The InChIKey is AMUBVMSTIIJLCT-CENRZSMSSA-N. The full InChI is InChI=1S/C19H28FNOSi.C18H26FNO2Si.C16H11F2NO.C15H9F2NO2.C11H16N4OS.C10H8FNO.C8H18N2.C6H4FI.CH4/c1-12(2)23(13(3)4,14(5)6)21-11-10-17-18(21)9-8-16(15(7)22)19(17)20;1-11(2)23(12(3)4,13(5)6)20-10-9-14-16(20)8-7-15(17(14)19)18(21)22;1-10(20)13-6-7-15-14(16(13)18)8-9-19(15)12-4-2-11(17)3-5-12;16-9-1-3-10(4-2-9)18-8-7-11-13(18)6-5-12(14(11)17)15(19)20;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-6(13)7-2-3-9-8(10(7)11)4-5-12-9;1-9-7-5-3-4-6-8(7)10-2;7-5-1-3-6(8)4-2-5;/h8-14H,1-7H3;7-13H,1-6H3,(H,21,22);2-9H,1H3;1-8H,(H,19,20);1,6,9,12H,2-5,7-8H2;2-5,12H,1H3;7-10H,3-6H2,1-2H3;1-4H;1H4/t;;;;;;7-,8-;;/m......0../s1.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 2023.33 g/mol, XLogP of 25.41, 19 rotatable bonds, 6 hydrogen bond donors, and 16 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;4-fluoro-1-(4-fluorophenyl)indole-5-carboxylic acid;1-[4-fluoro-1-(4-fluorophenyl)indol-5-yl]ethanone;1-(4-fluoro-1H-indol-5-yl)ethanone;1-fluoro-4-iodobenzene;4-fluoro-1-tri(propan-2-yl)silylindole-5-carboxylic acid;1-[4-fluoro-1-tri(propan-2-yl)silylindol-5-yl]ethanone;methane;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 157164840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).