N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

C26H31N3O4S — CID 89493975

About N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide (PubChem CID 89493975) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
• PubChem CID: 89493975
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
• SMILES: COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1NC(C)c1c(O)cccc1OC
• InChI: InChI=1S/C26H31N3O4S/c1-15(23-20(30)10-7-11-22(23)33-4)27-19-14-18(12-13-21(19)32-3)24-16(2)28-26(34-24)29-25(31)17-8-5-6-9-17/h7,10-15,17,27,30H,5-6,8-9H2,1-4H3,(H,28,29,31)
• InChIKey: GXQLLJSJQDEUMI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?

The IUPAC name of N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide (CID 89493975) is N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide.

What is the SMILES notation for N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?

The canonical SMILES for N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide is COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1NC(C)c1c(O)cccc1OC.

What is the InChIKey of N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?

The InChIKey is GXQLLJSJQDEUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-15(23-20(30)10-7-11-22(23)33-4)27-19-14-18(12-13-21(19)32-3)24-16(2)28-26(34-24)29-25(31)17-8-5-6-9-17/h7,10-15,17,27,30H,5-6,8-9H2,1-4H3,(H,28,29,31).

What are the key properties of N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?

N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide has a molecular weight of 481.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 89493975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).