tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate

C65H88N12O14S4 — CID 158480230

About tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate

tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 158480230) has the molecular formula C65H88N12O14S4 and a molecular weight of 1389.76 g/mol. Its IUPAC name is tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 158480230
• Molecular Formula: C65H88N12O14S4
• Molecular Weight: 1389.76 g/mol
• Exact Mass: 1388.54
• IUPAC Name: tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)C)cnc1-c1ncc(-c2ccc(NC(=O)OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2S(=O)(=O)NC(C)(C)C)s1.Cc1cc(NC(=O)OC(C)C)cnc1-c1ncc(-c2ccc(NC(=O)OCC3CCNCC3)cc2S(=O)(=O)NC(C)(C)C)s1
• InChI: InChI=1S/C35H48N6O8S2.C30H40N6O6S2/c1-21(2)48-32(43)39-25-16-22(3)29(36-18-25)30-37-19-27(50-30)26-11-10-24(17-28(26)51(45,46)40-34(4,5)6)38-31(42)47-20-23-12-14-41(15-13-23)33(44)49-35(7,8)9;1-18(2)42-29(38)35-22-13-19(3)26(32-15-22)27-33-16-24(43-27)23-8-7-21(14-25(23)44(39,40)36-30(4,5)6)34-28(37)41-17-20-9-11-31-12-10-20/h10-11,16-19,21,23,40H,12-15,20H2,1-9H3,(H,38,42)(H,39,43);7-8,13-16,18,20,31,36H,9-12,17H2,1-6H3,(H,34,37)(H,35,38)
• InChIKey: HHKYJIFONASDHX-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 338.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.76
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The IUPAC name of tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 158480230) is tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate is Cc1cc(NC(=O)OC(C)C)cnc1-c1ncc(-c2ccc(NC(=O)OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2S(=O)(=O)NC(C)(C)C)s1.Cc1cc(NC(=O)OC(C)C)cnc1-c1ncc(-c2ccc(NC(=O)OCC3CCNCC3)cc2S(=O)(=O)NC(C)(C)C)s1.

What is the InChIKey of tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The InChIKey is HHKYJIFONASDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O8S2.C30H40N6O6S2/c1-21(2)48-32(43)39-25-16-22(3)29(36-18-25)30-37-19-27(50-30)26-11-10-24(17-28(26)51(45,46)40-34(4,5)6)38-31(42)47-20-23-12-14-41(15-13-23)33(44)49-35(7,8)9;1-18(2)42-29(38)35-22-13-19(3)26(32-15-22)27-33-16-24(43-27)23-8-7-21(14-25(23)44(39,40)36-30(4,5)6)34-28(37)41-17-20-9-11-31-12-10-20/h10-11,16-19,21,23,40H,12-15,20H2,1-9H3,(H,38,42)(H,39,43);7-8,13-16,18,20,31,36H,9-12,17H2,1-6H3,(H,34,37)(H,35,38).

What are the key properties of tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate?

tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 1389.76 g/mol, XLogP of 13.17, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylate;piperidin-4-ylmethyl N-[3-(tert-butylsulfamoyl)-4-[2-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 158480230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).