2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C28H32FN3O4S — CID 26336442

About 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 26336442) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• PubChem CID: 26336442
• Molecular Formula: C28H32FN3O4S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• SMILES: COc1cc(CN(C(=O)Cc2ccc(F)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C
• InChI: InChI=1S/C28H32FN3O4S/c1-19-26(37-18-31-19)12-14-36-24-11-8-21(15-25(24)35-2)17-32(23-5-3-4-13-30-28(23)34)27(33)16-20-6-9-22(29)10-7-20/h6-11,15,18,23H,3-5,12-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1
• InChIKey: OBULSRBPUFETRH-QHCPKHFHSA-N
• XLogP: 4.46
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 26336442) is 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is COc1cc(CN(C(=O)Cc2ccc(F)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C.

What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?

The InChIKey is OBULSRBPUFETRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-19-26(37-18-31-19)12-14-36-24-11-8-21(15-25(24)35-2)17-32(23-5-3-4-13-30-28(23)34)27(33)16-20-6-9-22(29)10-7-20/h6-11,15,18,23H,3-5,12-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1.

What are the key properties of 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?

2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 26336442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).