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

C52H52I2N8O3S2 — CID 157289072

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

4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 157289072) has the molecular formula C52H52I2N8O3S2 and a molecular weight of 1154.98 g/mol. Its IUPAC name is 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
• PubChem CID: 157289072
• Molecular Formula: C52H52I2N8O3S2
• Molecular Weight: 1154.98 g/mol
• Exact Mass: 1154.17
• IUPAC Name: 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
• SMILES: Nc1ccc(I)cc1.O=C(Nc1ccc(I)cc1)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1.O=C(O)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1
• InChI: InChI=1S/C26H25IN4OS.C20H21N3O2S.C6H6IN/c27-21-9-11-22(12-10-21)28-25(32)24-15-20(19-7-3-1-4-8-19)16-31(24)17-23-18-33-26(29-23)30-13-5-2-6-14-30;24-19(25)18-11-16(15-7-3-1-4-8-15)12-23(18)13-17-14-26-20(21-17)22-9-5-2-6-10-22;7-5-1-3-6(8)4-2-5/h1,3-4,7-12,15-16,18H,2,5-6,13-14,17H2,(H,28,32);1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2,(H,24,25);1-4H,8H2
• InChIKey: BAOVIJNDMNXXPX-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 134.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.98
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 157289072) is 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is Nc1ccc(I)cc1.O=C(Nc1ccc(I)cc1)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1.O=C(O)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1.

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

The InChIKey is BAOVIJNDMNXXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN4OS.C20H21N3O2S.C6H6IN/c27-21-9-11-22(12-10-21)28-25(32)24-15-20(19-7-3-1-4-8-19)16-31(24)17-23-18-33-26(29-23)30-13-5-2-6-14-30;24-19(25)18-11-16(15-7-3-1-4-8-15)12-23(18)13-17-14-26-20(21-17)22-9-5-2-6-10-22;7-5-1-3-6(8)4-2-5/h1,3-4,7-12,15-16,18H,2,5-6,13-14,17H2,(H,28,32);1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2,(H,24,25);1-4H,8H2.

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

4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 1154.98 g/mol, XLogP of 12.73, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodoaniline;N-(4-iodophenyl)-4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 157289072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).