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

C44H48I2N8O5S2 — CID 157434769

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

4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline (PubChem CID 157434769) has the molecular formula C44H48I2N8O5S2 and a molecular weight of 1086.86 g/mol. Its IUPAC name is 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline.

Molecular Properties

• Compound Name: 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline
• PubChem CID: 157434769
• Molecular Formula: C44H48I2N8O5S2
• Molecular Weight: 1086.86 g/mol
• Exact Mass: 1086.13
• IUPAC Name: 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline
• SMILES: CC(=O)c1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.CC(=O)c1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.Nc1ccc(I)cc1
• InChI: InChI=1S/C22H23IN4O2S.C16H19N3O3S.C6H6IN/c1-15(28)16-11-20(21(29)24-18-7-5-17(23)6-8-18)27(12-16)13-19-14-30-22(25-19)26-9-3-2-4-10-26;1-11(20)12-7-14(15(21)22)19(8-12)9-13-10-23-16(17-13)18-5-3-2-4-6-18;7-5-1-3-6(8)4-2-5/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,24,29);7-8,10H,2-6,9H2,1H3,(H,21,22);1-4H,8H2
• InChIKey: BQYWMEUNPRCECG-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 168.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.86
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline (CID 157434769) is 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline.

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

The canonical SMILES for 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline is CC(=O)c1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCCC3)n2)c1.CC(=O)c1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.Nc1ccc(I)cc1.

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

The InChIKey is BQYWMEUNPRCECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O2S.C16H19N3O3S.C6H6IN/c1-15(28)16-11-20(21(29)24-18-7-5-17(23)6-8-18)27(12-16)13-19-14-30-22(25-19)26-9-3-2-4-10-26;1-11(20)12-7-14(15(21)22)19(8-12)9-13-10-23-16(17-13)18-5-3-2-4-6-18;7-5-1-3-6(8)4-2-5/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,24,29);7-8,10H,2-6,9H2,1H3,(H,21,22);1-4H,8H2.

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

4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline has a molecular weight of 1086.86 g/mol, XLogP of 9.80, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-(4-iodophenyl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;4-iodoaniline is sourced from PubChem (CID 157434769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).