2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one

C131H147Cl5N14O11S5 — CID 158562684

About 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one

2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one (PubChem CID 158562684) has the molecular formula C131H147Cl5N14O11S5 and a molecular weight of 2431.30 g/mol. Its IUPAC name is 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one
• PubChem CID: 158562684
• Molecular Formula: C131H147Cl5N14O11S5
• Molecular Weight: 2431.30 g/mol
• Exact Mass: 2426.84
• IUPAC Name: 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one
• SMILES: CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1nc2cc(Cl)ccc2s1.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1nc2ccc(Cl)cc2s1.CC(CC(=O)N1C2CC3CC1CC(C(C)C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(-c3ccsc3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2cc(Cl)ccc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C25H28N2O2S.C24H29ClN2O3.2C21H22ClN3OS.2C20H23ClN2O2S/c1-15(7-23(28)27-18-8-16-9-19(27)12-25(29,10-16)11-18)21-13-26-22-4-2-3-20(24(21)22)17-5-6-30-14-17;1-13(18-12-26-20-5-3-4-19(25)22(18)20)6-21(28)27-16-7-15-8-17(27)11-24(9-15,10-16)14(2)23(29)30;1-12(20-24-17-7-14(22)2-3-18(17)27-20)4-19(26)25-15-5-13-6-16(25)10-21(8-13,9-15)11-23;1-12(20-24-17-3-2-14(22)7-18(17)27-20)4-19(26)25-15-5-13-6-16(25)10-21(8-13,9-15)11-23;1-11(19-22-16-7-13(21)2-3-17(16)26-19)4-18(24)23-14-5-12-6-15(23)10-20(25,8-12)9-14;1-11(19-22-16-3-2-13(21)7-17(16)26-19)4-18(24)23-14-5-12-6-15(23)10-20(25,8-12)9-14/h2-6,13-16,18-19,26,29H,7-12H2,1H3;3-5,12-17,26H,6-11H2,1-2H3,(H,29,30);2*2-3,7,12-13,15-16H,4-6,8-10H2,1H3;2*2-3,7,11-12,14-15,25H,4-6,8-10H2,1H3
• InChIKey: HRBRINDKHLGAHU-UHFFFAOYSA-N
• XLogP: 29.44
• TPSA: 350.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2431.30
LogP ≤ 5	29.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one?

The IUPAC name of 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one (CID 158562684) is 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one.

What is the SMILES notation for 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one?

The canonical SMILES for 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1nc2cc(Cl)ccc2s1.CC(CC(=O)N1C2CC3CC1CC(C#N)(C3)C2)c1nc2ccc(Cl)cc2s1.CC(CC(=O)N1C2CC3CC1CC(C(C)C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(-c3ccsc3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2cc(Cl)ccc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one?

The InChIKey is HRBRINDKHLGAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S.C24H29ClN2O3.2C21H22ClN3OS.2C20H23ClN2O2S/c1-15(7-23(28)27-18-8-16-9-19(27)12-25(29,10-16)11-18)21-13-26-22-4-2-3-20(24(21)22)17-5-6-30-14-17;1-13(18-12-26-20-5-3-4-19(25)22(18)20)6-21(28)27-16-7-15-8-17(27)11-24(9-15,10-16)14(2)23(29)30;1-12(20-24-17-7-14(22)2-3-18(17)27-20)4-19(26)25-15-5-13-6-16(25)10-21(8-13,9-15)11-23;1-12(20-24-17-3-2-14(22)7-18(17)27-20)4-19(26)25-15-5-13-6-16(25)10-21(8-13,9-15)11-23;1-11(19-22-16-7-13(21)2-3-17(16)26-19)4-18(24)23-14-5-12-6-15(23)10-20(25,8-12)9-14;1-11(19-22-16-3-2-13(21)7-17(16)26-19)4-18(24)23-14-5-12-6-15(23)10-20(25,8-12)9-14/h2-6,13-16,18-19,26,29H,7-12H2,1H3;3-5,12-17,26H,6-11H2,1-2H3,(H,29,30);2*2-3,7,12-13,15-16H,4-6,8-10H2,1H3;2*2-3,7,11-12,14-15,25H,4-6,8-10H2,1H3.

What are the key properties of 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one?

2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 2431.30 g/mol, XLogP of 29.44, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(5-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-chloro-1,3-benzothiazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]propanoic acid;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-thiophen-3-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 158562684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).