ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane

C83H98BBrN18O11S6 — CID 161478930

About ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane

ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane (PubChem CID 161478930) has the molecular formula C83H98BBrN18O11S6 and a molecular weight of 1806.93 g/mol. Its IUPAC name is ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane
• PubChem CID: 161478930
• Molecular Formula: C83H98BBrN18O11S6
• Molecular Weight: 1806.93 g/mol
• Exact Mass: 1804.53
• IUPAC Name: ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane
• SMILES: C.CCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)O)CC4)n3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)OCC)CC4)n3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(B(O)O)cc(-c3ccccn3)c2s1.CCOC(=O)C1(CC)CCN(c2nc(Br)cs2)CC1
• InChI: InChI=1S/C28H32N6O3S2.C26H28N6O3S2.C15H15BN4O3S.C13H19BrN2O2S.CH4/c1-4-28(24(35)37-6-3)10-13-34(14-11-28)27-32-22(17-38-27)18-15-19(20-9-7-8-12-30-20)23-21(16-18)31-26(39-23)33-25(36)29-5-2;1-3-26(22(33)34)8-11-32(12-9-26)25-30-20(15-36-25)16-13-17(18-7-5-6-10-28-18)21-19(14-16)29-24(37-21)31-23(35)27-4-2;1-2-17-14(21)20-15-19-12-8-9(16(22)23)7-10(13(12)24-15)11-5-3-4-6-18-11;1-3-13(11(17)18-4-2)5-7-16(8-6-13)12-15-10(14)9-19-12;/h7-9,12,15-17H,4-6,10-11,13-14H2,1-3H3,(H2,29,31,33,36);5-7,10,13-15H,3-4,8-9,11-12H2,1-2H3,(H,33,34)(H2,27,29,31,35);3-8,22-23H,2H2,1H3,(H2,17,19,20,21);9H,3-8H2,1-2H3;1H4
• InChIKey: WEBZTSPRLFFDJB-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 379.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.93
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane?

The IUPAC name of ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane (CID 161478930) is ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane.

What is the SMILES notation for ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane?

The canonical SMILES for ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane is C.CCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)O)CC4)n3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3csc(N4CCC(CC)(C(=O)OCC)CC4)n3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(B(O)O)cc(-c3ccccn3)c2s1.CCOC(=O)C1(CC)CCN(c2nc(Br)cs2)CC1.

What is the InChIKey of ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane?

The InChIKey is WEBZTSPRLFFDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S2.C26H28N6O3S2.C15H15BN4O3S.C13H19BrN2O2S.CH4/c1-4-28(24(35)37-6-3)10-13-34(14-11-28)27-32-22(17-38-27)18-15-19(20-9-7-8-12-30-20)23-21(16-18)31-26(39-23)33-25(36)29-5-2;1-3-26(22(33)34)8-11-32(12-9-26)25-30-20(15-36-25)16-13-17(18-7-5-6-10-28-18)21-19(14-16)29-24(37-21)31-23(35)27-4-2;1-2-17-14(21)20-15-19-12-8-9(16(22)23)7-10(13(12)24-15)11-5-3-4-6-18-11;1-3-13(11(17)18-4-2)5-7-16(8-6-13)12-15-10(14)9-19-12;/h7-9,12,15-17H,4-6,10-11,13-14H2,1-3H3,(H2,29,31,33,36);5-7,10,13-15H,3-4,8-9,11-12H2,1-2H3,(H,33,34)(H2,27,29,31,35);3-8,22-23H,2H2,1H3,(H2,17,19,20,21);9H,3-8H2,1-2H3;1H4.

What are the key properties of ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane?

ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane has a molecular weight of 1806.93 g/mol, XLogP of 17.17, 23 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylate;[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]boronic acid;4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;methane is sourced from PubChem (CID 161478930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).