2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide

C26H27N3O6S2 — CID 58092809

About 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide

2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 58092809) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 58092809
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)c1cnc(-c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)COC)c3)[nH]2)s1
• InChI: InChI=1S/C26H27N3O6S2/c1-16(15-33-3)34-19-11-17(12-20(13-19)35-18-5-7-21(8-6-18)37(4,31)32)22-9-10-23(29-22)26-28-14-24(36-26)25(30)27-2/h5-14,16,29H,15H2,1-4H3,(H,27,30)/t16-/m0/s1
• InChIKey: QHLYUQIULLVEDP-INIZCTEOSA-N
• XLogP: 4.77
• TPSA: 119.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide (CID 58092809) is 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(-c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)COC)c3)[nH]2)s1.

What is the InChIKey of 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is QHLYUQIULLVEDP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-16(15-33-3)34-19-11-17(12-20(13-19)35-18-5-7-21(8-6-18)37(4,31)32)22-9-10-23(29-22)26-28-14-24(36-26)25(30)27-2/h5-14,16,29H,15H2,1-4H3,(H,27,30)/t16-/m0/s1.

What are the key properties of 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide?

2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58092809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).