1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol

C63H93N13O5S — CID 168901874

About 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol

1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol (PubChem CID 168901874) has the molecular formula C63H93N13O5S and a molecular weight of 1144.59 g/mol. Its IUPAC name is 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol
• PubChem CID: 168901874
• Molecular Formula: C63H93N13O5S
• Molecular Weight: 1144.59 g/mol
• Exact Mass: 1143.71
• IUPAC Name: 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol
• SMILES: CN1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC12CN(CC1CCN(C3CCC3)CC1)C2.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(O)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C36H50N6O4S.C27H43N7O/c1-23(2)33(31-20-32(39-46-31)41-18-11-26(12-19-41)21-40-16-13-29(43)14-17-40)36(45)42-15-5-6-30(42)35(44)38-24(3)27-7-9-28(10-8-27)34-25(4)37-22-47-34;1-31-13-14-34(24(26(29)30)15-23(28)22-7-2-3-8-25(22)35)19-27(31)17-32(18-27)16-20-9-11-33(12-10-20)21-5-4-6-21/h7-10,20,22-24,26,29-30,33,43H,5-6,11-19,21H2,1-4H3,(H,38,44);2-3,7-8,15,20-21,35H,4-6,9-14,16-19,28-30H2,1H3/b;23-15-
• InChIKey: HWTCJTLBOCUJNG-MKMJXDJNSA-N
• XLogP: 6.73
• TPSA: 226.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.59
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol?

The IUPAC name of 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol (CID 168901874) is 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol.

What is the SMILES notation for 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol?

The canonical SMILES for 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol is CN1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC12CN(CC1CCN(C3CCC3)CC1)C2.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(O)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol?

The InChIKey is HWTCJTLBOCUJNG-MKMJXDJNSA-N. The full InChI is InChI=1S/C36H50N6O4S.C27H43N7O/c1-23(2)33(31-20-32(39-46-31)41-18-11-26(12-19-41)21-40-16-13-29(43)14-17-40)36(45)42-15-5-6-30(42)35(44)38-24(3)27-7-9-28(10-8-27)34-25(4)37-22-47-34;1-31-13-14-34(24(26(29)30)15-23(28)22-7-2-3-8-25(22)35)19-27(31)17-32(18-27)16-20-9-11-33(12-10-20)21-5-4-6-21/h7-10,20,22-24,26,29-30,33,43H,5-6,11-19,21H2,1-4H3,(H,38,44);2-3,7-8,15,20-21,35H,4-6,9-14,16-19,28-30H2,1H3/b;23-15-.

What are the key properties of 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol?

1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol has a molecular weight of 1144.59 g/mol, XLogP of 6.73, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 168901874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).