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

C44H52I2N8O3S2 — CID 158065682

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

4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid (PubChem CID 158065682) has the molecular formula C44H52I2N8O3S2 and a molecular weight of 1058.89 g/mol. Its IUPAC name is 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
• PubChem CID: 158065682
• Molecular Formula: C44H52I2N8O3S2
• Molecular Weight: 1058.89 g/mol
• Exact Mass: 1058.17
• IUPAC Name: 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
• SMILES: Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCC(C)C3)n2)c1.Nc1ccc(I)cc1
• InChI: InChI=1S/C22H25IN4OS.C16H21N3O2S.C6H6IN/c1-15-4-3-9-26(11-15)22-25-19(14-29-22)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(23)6-8-18;1-11-4-3-5-18(7-11)16-17-13(10-22-16)9-19-8-12(2)6-14(19)15(20)21;7-5-1-3-6(8)4-2-5/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28);6,8,10-11H,3-5,7,9H2,1-2H3,(H,20,21);1-4H,8H2
• InChIKey: FLEQLCKIFKRXJI-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 134.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.89
LogP ≤ 5	10.50
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-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid?

The IUPAC name of 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid (CID 158065682) is 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCC(C)C3)n2)c1.Nc1ccc(I)cc1.

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

The InChIKey is FLEQLCKIFKRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4OS.C16H21N3O2S.C6H6IN/c1-15-4-3-9-26(11-15)22-25-19(14-29-22)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(23)6-8-18;1-11-4-3-5-18(7-11)16-17-13(10-22-16)9-19-8-12(2)6-14(19)15(20)21;7-5-1-3-6(8)4-2-5/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28);6,8,10-11H,3-5,7,9H2,1-2H3,(H,20,21);1-4H,8H2.

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

4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 1058.89 g/mol, XLogP of 10.50, 9 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-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 158065682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).