N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide

C25H31N5O6S2 — CID 51352521

About N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide

N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 51352521) has the molecular formula C25H31N5O6S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 51352521
• Molecular Formula: C25H31N5O6S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.17
• IUPAC Name: N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)C)c(C)s2)cn1
• InChI: InChI=1S/C25H31N5O6S2/c1-17-22(24(32)28-38(34,35)29(2)3)27-21(37-17)16-30(14-8-11-18-9-6-5-7-10-18)25(33)23(31)19-12-13-20(36-4)26-15-19/h5-7,9-10,12-13,15,23,31H,8,11,14,16H2,1-4H3,(H,28,32)
• InChIKey: QNKJUYPKMIJMKC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 51352521) is N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is COc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)C)c(C)s2)cn1.

What is the InChIKey of N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is QNKJUYPKMIJMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S2/c1-17-22(24(32)28-38(34,35)29(2)3)27-21(37-17)16-30(14-8-11-18-9-6-5-7-10-18)25(33)23(31)19-12-13-20(36-4)26-15-19/h5-7,9-10,12-13,15,23,31H,8,11,14,16H2,1-4H3,(H,28,32).

What are the key properties of N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?

N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51352521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).