(Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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

C62H84N12O5S — CID 168903880

About (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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

(Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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 (PubChem CID 168903880) has the molecular formula C62H84N12O5S and a molecular weight of 1109.50 g/mol. Its IUPAC name is (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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.

Molecular Properties

• Compound Name: (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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
• PubChem CID: 168903880
• Molecular Formula: C62H84N12O5S
• Molecular Weight: 1109.50 g/mol
• Exact Mass: 1108.64
• IUPAC Name: (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(O)CC4)CC3)no2)C(C)C)cc1.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)/C=C/c1cnn(C(C)C2CCN(C3CCC3)CC2)c1
• InChI: InChI=1S/C36H50N6O4S.C26H34N6O/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;1-18(20-11-13-31(14-12-20)22-5-4-6-22)32-17-19(16-30-32)9-10-21(26(28)29)15-24(27)23-7-2-3-8-25(23)33/h7-10,20,22-24,26,29-30,33,43H,5-6,11-19,21H2,1-4H3,(H,38,44);2-3,7-10,15-18,20,22,27,33H,4-6,11-14H2,1H3,(H3,28,29)/b;10-9+,21-15-,27-24-
• InChIKey: KYFRIUKIQIXNOI-WBAPYCARSA-N
• XLogP: 9.75
• TPSA: 230.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.50
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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?

The IUPAC name of (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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 (CID 168903880) is (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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.

What is the SMILES notation for (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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?

The canonical SMILES for (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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 is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(O)CC4)CC3)no2)C(C)C)cc1.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)/C=C/c1cnn(C(C)C2CCN(C3CCC3)CC2)c1.

What is the InChIKey of (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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?

The InChIKey is KYFRIUKIQIXNOI-WBAPYCARSA-N. The full InChI is InChI=1S/C36H50N6O4S.C26H34N6O/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;1-18(20-11-13-31(14-12-20)22-5-4-6-22)32-17-19(16-30-32)9-10-21(26(28)29)15-24(27)23-7-2-3-8-25(23)33/h7-10,20,22-24,26,29-30,33,43H,5-6,11-19,21H2,1-4H3,(H,38,44);2-3,7-10,15-18,20,22,27,33H,4-6,11-14H2,1H3,(H3,28,29)/b;10-9+,21-15-,27-24-.

What are the key properties of (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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?

(Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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 has a molecular weight of 1109.50 g/mol, XLogP of 9.75, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(E)-2-[1-[1-(1-cyclobutylpiperidin-4-yl)ethyl]pyrazol-4-yl]ethenyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;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 is sourced from PubChem (CID 168903880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).