N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide

C31H24I2N4O2S — CID 58398609

About N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide

N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide (PubChem CID 58398609) has the molecular formula C31H24I2N4O2S and a molecular weight of 770.43 g/mol. Its IUPAC name is N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide.

Molecular Properties

• Compound Name: N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide
• PubChem CID: 58398609
• Molecular Formula: C31H24I2N4O2S
• Molecular Weight: 770.43 g/mol
• Exact Mass: 769.97
• IUPAC Name: N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide
• SMILES: Cc1ccc(NC(=O)N(C(=O)Cc2ccccc2I)c2ccccc2I)cc1Cc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C31H24I2N4O2S/c1-20-12-13-24(15-23(20)16-29-36-27(19-40-29)22-8-6-14-34-18-22)35-31(39)37(28-11-5-4-10-26(28)33)30(38)17-21-7-2-3-9-25(21)32/h2-15,18-19H,16-17H2,1H3,(H,35,39)
• InChIKey: RYFOZBVZBSHPIS-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.43
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide?

The IUPAC name of N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide (CID 58398609) is N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide.

What is the SMILES notation for N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide?

The canonical SMILES for N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide is Cc1ccc(NC(=O)N(C(=O)Cc2ccccc2I)c2ccccc2I)cc1Cc1nc(-c2cccnc2)cs1.

What is the InChIKey of N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide?

The InChIKey is RYFOZBVZBSHPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24I2N4O2S/c1-20-12-13-24(15-23(20)16-29-36-27(19-40-29)22-8-6-14-34-18-22)35-31(39)37(28-11-5-4-10-26(28)33)30(38)17-21-7-2-3-9-25(21)32/h2-15,18-19H,16-17H2,1H3,(H,35,39).

What are the key properties of N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide?

N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide has a molecular weight of 770.43 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-bis(2-iodophenyl)-N-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]carbamoyl]acetamide is sourced from PubChem (CID 58398609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).