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

C29H31F2N3O4S — CID 87747397

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

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide (PubChem CID 87747397) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 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]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
• PubChem CID: 87747397
• Molecular Formula: C29H31F2N3O4S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.20
• IUPAC Name: (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
• SMILES: CCC[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(-c2ccccc2COC2CCCCC2)s1
• InChI: InChI=1S/C29H31F2N3O4S/c1-2-8-24(33-28(37)26(35)19-13-20(30)15-21(31)14-19)27(36)34-29-32-16-25(39-29)23-12-7-6-9-18(23)17-38-22-10-4-3-5-11-22/h6-7,9,12-16,22,24H,2-5,8,10-11,17H2,1H3,(H,33,37)(H,32,34,36)/t24-/m0/s1
• InChIKey: NXLWCMHVSWQZFH-DEOSSOPVSA-N
• XLogP: 6.04
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.04
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]pentanamide?

The IUPAC name of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide (CID 87747397) is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide.

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]pentanamide?

The canonical SMILES for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide is CCC[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]pentanamide?

The InChIKey is NXLWCMHVSWQZFH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c1-2-8-24(33-28(37)26(35)19-13-20(30)15-21(31)14-19)27(36)34-29-32-16-25(39-29)23-12-7-6-9-18(23)17-38-22-10-4-3-5-11-22/h6-7,9,12-16,22,24H,2-5,8,10-11,17H2,1H3,(H,33,37)(H,32,34,36)/t24-/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]pentanamide?

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide has a molecular weight of 555.65 g/mol, XLogP of 6.04, 11 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]pentanamide is sourced from PubChem (CID 87747397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).