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

C45H51IN8O4S2 — CID 157176130

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

N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 157176130) has the molecular formula C45H51IN8O4S2 and a molecular weight of 958.99 g/mol. Its IUPAC name is N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid
• PubChem CID: 157176130
• Molecular Formula: C45H51IN8O4S2
• Molecular Weight: 958.99 g/mol
• Exact Mass: 958.25
• IUPAC Name: N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid
• SMILES: Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1
• InChI: InChI=1S/C23H26N4O3S.C22H25IN4OS/c1-15-4-3-9-26(11-15)23-25-19(14-31-23)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(6-8-18)22(29)30;1-15-4-3-9-26(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/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28)(H,29,30);5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28)
• InChIKey: AOAGZVHQYCVWRM-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.99
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid?

The IUPAC name of N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 157176130) is N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid.

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

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

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

The InChIKey is AOAGZVHQYCVWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S.C22H25IN4OS/c1-15-4-3-9-26(11-15)23-25-19(14-31-23)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(6-8-18)22(29)30;1-15-4-3-9-26(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/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28)(H,29,30);5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28).

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

N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 958.99 g/mol, XLogP of 9.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 157176130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).