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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

C138H168N32O21S7 — CID 157059741

About 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 157059741) has the molecular formula C138H168N32O21S7 and a molecular weight of 2835.53 g/mol. Its IUPAC name is 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
• PubChem CID: 157059741
• Molecular Formula: C138H168N32O21S7
• Molecular Weight: 2835.53 g/mol
• Exact Mass: 2833.11
• IUPAC Name: 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CC(C)N=C=O.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)NC(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(=O)OC(C)(C)C)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.C23H28N6O3S.2C19H21N5O2S.C15H13N3O3S2.C10H20N2O2.C4H7NO/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;1-14(2)26-23(31)29-10-4-5-15(13-29)27-22-28-18-7-6-16(12-20(18)33-22)32-17-8-9-25-19(11-17)21(30)24-3;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;1-4(2)5-3-6/h2*7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);6-9,11-12,14-15H,4-5,10,13H2,1-3H3,(H,24,30)(H,26,31)(H,27,28);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;4H,1-2H3/t3*15-;2*12-;;8-;/m00000.0./s1
• InChIKey: ABENCEDNNUJOJZ-IEUPHLBNSA-N
• XLogP: 23.82
• TPSA: 662.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2835.53
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

The IUPAC name of 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (CID 157059741) is 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

What is the SMILES notation for 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

The canonical SMILES for 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CC(C)N=C=O.CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)NC(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(=O)OC(C)(C)C)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 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

The InChIKey is ABENCEDNNUJOJZ-IEUPHLBNSA-N. The full InChI is InChI=1S/2C24H29N5O4S.C23H28N6O3S.2C19H21N5O2S.C15H13N3O3S2.C10H20N2O2.C4H7NO/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;1-14(2)26-23(31)29-10-4-5-15(13-29)27-22-28-18-7-6-16(12-20(18)33-22)32-17-8-9-25-19(11-17)21(30)24-3;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;1-4(2)5-3-6/h2*7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,25,30)(H,27,28);6-9,11-12,14-15H,4-5,10,13H2,1-3H3,(H,24,30)(H,26,31)(H,27,28);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;4H,1-2H3/t3*15-;2*12-;;8-;/m00000.0./s1.

What are the key properties of 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 2835.53 g/mol, XLogP of 23.82, 31 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 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);2-isocyanatopropane;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);N-methyl-4-[[2-[[(3S)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 157059741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).