(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

C31H37F2N3O3S — CID 87748588

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

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 87748588) has the molecular formula C31H37F2N3O3S and a molecular weight of 569.72 g/mol. Its IUPAC name is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
• PubChem CID: 87748588
• Molecular Formula: C31H37F2N3O3S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.25
• IUPAC Name: (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
• SMILES: CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(CC)c(-c2ccccc2COC2CCCCC2)s1
• InChI: InChI=1S/C31H37F2N3O3S/c1-3-10-27(34-28(37)17-20-15-22(32)18-23(33)16-20)30(38)36-31-35-26(4-2)29(40-31)25-14-9-8-11-21(25)19-39-24-12-6-5-7-13-24/h8-9,11,14-16,18,24,27H,3-7,10,12-13,17,19H2,1-2H3,(H,34,37)(H,35,36,38)/t27-/m0/s1
• InChIKey: FJLCFSTVDOUVNA-MHZLTWQESA-N
• XLogP: 6.97
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 87748588) is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

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

The canonical SMILES for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(CC)c(-c2ccccc2COC2CCCCC2)s1.

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

The InChIKey is FJLCFSTVDOUVNA-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37F2N3O3S/c1-3-10-27(34-28(37)17-20-15-22(32)18-23(33)16-20)30(38)36-31-35-26(4-2)29(40-31)25-14-9-8-11-21(25)19-39-24-12-6-5-7-13-24/h8-9,11,14-16,18,24,27H,3-7,10,12-13,17,19H2,1-2H3,(H,34,37)(H,35,36,38)/t27-/m0/s1.

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

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 569.72 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 87748588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).