N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C28H31F2N3O3S — CID 87747186

About N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 87747186) has the molecular formula C28H31F2N3O3S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
• PubChem CID: 87747186
• Molecular Formula: C28H31F2N3O3S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
• SMILES: Cc1nc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)sc1-c1ccccc1COC1CCCCC1
• InChI: InChI=1S/C28H31F2N3O3S/c1-17-26(24-11-7-6-8-20(24)16-36-23-9-4-3-5-10-23)37-28(32-17)33-27(35)18(2)31-25(34)14-19-12-21(29)15-22(30)13-19/h6-8,11-13,15,18,23H,3-5,9-10,14,16H2,1-2H3,(H,31,34)(H,32,33,35)
• InChIKey: OYVDWPQAFMBUGU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

The IUPAC name of N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 87747186) is N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

What is the SMILES notation for N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

The canonical SMILES for N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is Cc1nc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)sc1-c1ccccc1COC1CCCCC1.

What is the InChIKey of N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

The InChIKey is OYVDWPQAFMBUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3S/c1-17-26(24-11-7-6-8-20(24)16-36-23-9-4-3-5-10-23)37-28(32-17)33-27(35)18(2)31-25(34)14-19-12-21(29)15-22(30)13-19/h6-8,11-13,15,18,23H,3-5,9-10,14,16H2,1-2H3,(H,31,34)(H,32,33,35).

What are the key properties of N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 527.64 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 87747186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).