acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)

C136H162N30O23S7 — CID 159921272

About acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)

acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide) (PubChem CID 159921272) has the molecular formula C136H162N30O23S7 and a molecular weight of 2809.45 g/mol. Its IUPAC name is acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide).

Molecular Properties

• Compound Name: acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)
• PubChem CID: 159921272
• Molecular Formula: C136H162N30O23S7
• Molecular Weight: 2809.45 g/mol
• Exact Mass: 2807.05
• IUPAC Name: acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)
• SMILES: CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(C)=O)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1
• InChI: InChI=1S/2C24H29N5O4S.C21H23N5O3S.2C19H21N5O2S.C15H13N3O3S2.C10H20N2O2.C4H6O3/c2*1-24(2,3)33-23(31)29-11-5-6-15(14-29)27-22-28-18-8-7-16(13-20(18)34-22)32-17-9-10-26-19(12-17)21(30)25-4;1-13(27)26-9-3-4-14(12-26)24-21-25-17-6-5-15(11-19(17)30-21)29-16-7-8-23-18(10-16)20(28)22-2;2*1-20-18(25)16-9-14(6-8-22-16)26-13-4-5-15-17(10-13)27-19(24-15)23-12-3-2-7-21-11-12;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-3(5)7-4(2)6/h2*7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,22,28)(H,24,25);2*4-6,8-10,12,21H,2-3,7,11H2,1H3,(H,20,25)(H,23,24);3-8H,1-2H3,(H,16,19);8H,4-7,11H2,1-3H3;1-2H3/t2*15-;14-;2*12-;;8-;/m00000.0./s1
• InChIKey: NYKRWTHCMUBNBQ-XQEFWBCISA-N
• XLogP: 22.61
• TPSA: 664.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 49
• Rotatable Bonds: 29
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2809.45
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)?

The IUPAC name of acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide) (CID 159921272) is acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide).

What is the SMILES notation for acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)?

The canonical SMILES for acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide) is CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(C)=O)C4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCNC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.

What is the InChIKey of acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)?

The InChIKey is NYKRWTHCMUBNBQ-XQEFWBCISA-N. The full InChI is InChI=1S/2C24H29N5O4S.C21H23N5O3S.2C19H21N5O2S.C15H13N3O3S2.C10H20N2O2.C4H6O3/c2*1-24(2,3)33-23(31)29-11-5-6-15(14-29)27-22-28-18-8-7-16(13-20(18)34-22)32-17-9-10-26-19(12-17)21(30)25-4;1-13(27)26-9-3-4-14(12-26)24-21-25-17-6-5-15(11-19(17)30-21)29-16-7-8-23-18(10-16)20(28)22-2;2*1-20-18(25)16-9-14(6-8-22-16)26-13-4-5-15-17(10-13)27-19(24-15)23-12-3-2-7-21-11-12;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-3(5)7-4(2)6/h2*7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,22,28)(H,24,25);2*4-6,8-10,12,21H,2-3,7,11H2,1H3,(H,20,25)(H,23,24);3-8H,1-2H3,(H,16,19);8H,4-7,11H2,1-3H3;1-2H3/t2*15-;14-;2*12-;;8-;/m00000.0./s1.

What are the key properties of acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide)?

acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide) has a molecular weight of 2809.45 g/mol, XLogP of 22.61, 29 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;4-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;bis(tert-butyl (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylate);N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;bis(N-methyl-4-[[2-[[(3S)-piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide) is sourced from PubChem (CID 159921272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).