(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide

C27H27F2N3O4S — CID 87748213

About (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide (PubChem CID 87748213) has the molecular formula C27H27F2N3O4S and a molecular weight of 527.59 g/mol. Its IUPAC name is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide
• PubChem CID: 87748213
• Molecular Formula: C27H27F2N3O4S
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.17
• IUPAC Name: (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide
• SMILES: C[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(-c2ccccc2COC2CCCCC2)s1
• InChI: InChI=1S/C27H27F2N3O4S/c1-16(31-26(35)24(33)18-11-19(28)13-20(29)12-18)25(34)32-27-30-14-23(37-27)22-10-6-5-7-17(22)15-36-21-8-3-2-4-9-21/h5-7,10-14,16,21H,2-4,8-9,15H2,1H3,(H,31,35)(H,30,32,34)/t16-/m0/s1
• InChIKey: UACHMMURCVTNRG-INIZCTEOSA-N
• XLogP: 5.26
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide (CID 87748213) is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide is C[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(-c2ccccc2COC2CCCCC2)s1.

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

The InChIKey is UACHMMURCVTNRG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27F2N3O4S/c1-16(31-26(35)24(33)18-11-19(28)13-20(29)12-18)25(34)32-27-30-14-23(37-27)22-10-6-5-7-17(22)15-36-21-8-3-2-4-9-21/h5-7,10-14,16,21H,2-4,8-9,15H2,1H3,(H,31,35)(H,30,32,34)/t16-/m0/s1.

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

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide has a molecular weight of 527.59 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide is sourced from PubChem (CID 87748213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).