5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide

C25H28BrN3O6S2 — CID 70349528

About 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide

5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 70349528) has the molecular formula C25H28BrN3O6S2 and a molecular weight of 610.55 g/mol. Its IUPAC name is 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70349528
• Molecular Formula: C25H28BrN3O6S2
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.06
• IUPAC Name: 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](O)c2ccc(OC)cc2)sc1Br
• InChI: InChI=1S/C25H28BrN3O6S2/c1-3-37(33,34)28-24(31)21-23(26)36-20(27-21)16-29(15-7-10-17-8-5-4-6-9-17)25(32)22(30)18-11-13-19(35-2)14-12-18/h4-6,8-9,11-14,22,30H,3,7,10,15-16H2,1-2H3,(H,28,31)/t22-/m1/s1
• InChIKey: RUMKGXIBCAVUCI-JOCHJYFZSA-N
• XLogP: 3.69
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 70349528) is 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](O)c2ccc(OC)cc2)sc1Br.

What is the InChIKey of 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is RUMKGXIBCAVUCI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28BrN3O6S2/c1-3-37(33,34)28-24(31)21-23(26)36-20(27-21)16-29(15-7-10-17-8-5-4-6-9-17)25(32)22(30)18-11-13-19(35-2)14-12-18/h4-6,8-9,11-14,22,30H,3,7,10,15-16H2,1-2H3,(H,28,31)/t22-/m1/s1.

What are the key properties of 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 610.55 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).