furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

C50H54BIN8O6S2 — CID 157424752

About furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 157424752) has the molecular formula C50H54BIN8O6S2 and a molecular weight of 1064.88 g/mol. Its IUPAC name is furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
• PubChem CID: 157424752
• Molecular Formula: C50H54BIN8O6S2
• Molecular Weight: 1064.88 g/mol
• Exact Mass: 1064.27
• IUPAC Name: furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(-c3ccoc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.OB(O)c1ccoc1
• InChI: InChI=1S/C25H26N4O2S.C21H23IN4OS.C4H5BO3/c1-18-13-23(24(30)26-21-7-5-19(6-8-21)20-9-12-31-16-20)29(14-18)15-22-17-32-25(27-22)28-10-3-2-4-11-28;1-15-11-19(20(27)23-17-7-5-16(22)6-8-17)26(12-15)13-18-14-28-21(24-18)25-9-3-2-4-10-25;6-5(7)4-1-2-8-3-4/h5-9,12-14,16-17H,2-4,10-11,15H2,1H3,(H,26,30);5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27);1-3,6-7H
• InChIKey: BPVFLAOAKJELGB-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 167.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.88
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?

The IUPAC name of furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 157424752) is furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccoc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.OB(O)c1ccoc1.

What is the InChIKey of furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?

The InChIKey is BPVFLAOAKJELGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C21H23IN4OS.C4H5BO3/c1-18-13-23(24(30)26-21-7-5-19(6-8-21)20-9-12-31-16-20)29(14-18)15-22-17-32-25(27-22)28-10-3-2-4-11-28;1-15-11-19(20(27)23-17-7-5-16(22)6-8-17)26(12-15)13-18-14-28-21(24-18)25-9-3-2-4-10-25;6-5(7)4-1-2-8-3-4/h5-9,12-14,16-17H,2-4,10-11,15H2,1H3,(H,26,30);5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27);1-3,6-7H.

What are the key properties of furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?

furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 1064.88 g/mol, XLogP of 9.91, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for furan-3-ylboronic acid;N-[4-(furan-3-yl)phenyl]-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;N-(4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 157424752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).