2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide

C26H29F2N3O3S2 — CID 25010213

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(SCCCCOc2ccccc2)s1
InChIInChI=1S/C26H29F2N3O3S2/c1-2-8-22(30-23(32)15-18-13-19(27)16-20(28)14-18)25(33)31-26-29-17-24(36-26)35-12-7-6-11-34-21-9-4-3-5-10-21/h3-5,9-10,13-14,16-17,22H,2,6-8,11-12,15H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyIYAFQUSTUPZYKW-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.84
Rot. Bonds14

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide (PubChem CID 25010213) has the molecular formula C26H29F2N3O3S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide
PubChem CID25010213
Molecular FormulaC26H29F2N3O3S2
Molecular Weight533.67 g/mol
Exact Mass533.16
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(SCCCCOc2ccccc2)s1
InChIInChI=1S/C26H29F2N3O3S2/c1-2-8-22(30-23(32)15-18-13-19(27)16-20(28)14-18)25(33)31-26-29-17-24(36-26)35-12-7-6-11-34-21-9-4-3-5-10-21/h3-5,9-10,13-14,16-17,22H,2,6-8,11-12,15H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyIYAFQUSTUPZYKW-UHFFFAOYSA-N
XLogP5.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide (CID 25010213) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(SCCCCOc2ccccc2)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide?
The InChIKey is IYAFQUSTUPZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O3S2/c1-2-8-22(30-23(32)15-18-13-19(27)16-20(28)14-18)25(33)31-26-29-17-24(36-26)35-12-7-6-11-34-21-9-4-3-5-10-21/h3-5,9-10,13-14,16-17,22H,2,6-8,11-12,15H2,1H3,(H,30,32)(H,29,31,33).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide has a molecular weight of 533.67 g/mol, XLogP of 5.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 25010213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).