N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C26H29N5O4S2 — CID 10187150

About N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 10187150) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 10187150
• Molecular Formula: C26H29N5O4S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)s1
• InChI: InChI=1S/C26H29N5O4S2/c1-18-25(36-26(28-18)29-19(2)32)37(33,34)30-23-12-14-31(17-23)13-3-15-35-24-10-8-22(9-11-24)21-6-4-20(16-27)5-7-21/h4-11,23,30H,3,12-15,17H2,1-2H3,(H,28,29,32)/t23-/m1/s1
• InChIKey: VMHIYJQAQIRUCP-HSZRJFAPSA-N
• XLogP: 3.77
• TPSA: 124.42 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	539.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 10187150) is N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)s1.

What is the InChIKey of N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is VMHIYJQAQIRUCP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-18-25(36-26(28-18)29-19(2)32)37(33,34)30-23-12-14-31(17-23)13-3-15-35-24-10-8-22(9-11-24)21-6-4-20(16-27)5-7-21/h4-11,23,30H,3,12-15,17H2,1-2H3,(H,28,29,32)/t23-/m1/s1.

What are the key properties of N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 539.68 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 10187150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).