N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide

C27H30F2N4O3S — CID 68607598

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide (PubChem CID 68607598) has the molecular formula C27H30F2N4O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide
• PubChem CID: 68607598
• Molecular Formula: C27H30F2N4O3S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)COC2=CC=CN3SNC=C23)c1
• InChI: InChI=1S/C27H30F2N4O3S/c1-2-18-5-3-6-19(9-18)14-30-16-25(34)23(12-20-10-21(28)13-22(29)11-20)32-27(35)17-36-26-7-4-8-33-24(26)15-31-37-33/h3-11,13,15,23,25,30-31,34H,2,12,14,16-17H2,1H3,(H,32,35)
• InChIKey: BTJISDPODVSIQL-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 85.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide (CID 68607598) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)COC2=CC=CN3SNC=C23)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide?

The InChIKey is BTJISDPODVSIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3S/c1-2-18-5-3-6-19(9-18)14-30-16-25(34)23(12-20-10-21(28)13-22(29)11-20)32-27(35)17-36-26-7-4-8-33-24(26)15-31-37-33/h3-11,13,15,23,25,30-31,34H,2,12,14,16-17H2,1H3,(H,32,35).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide?

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide has a molecular weight of 528.63 g/mol, XLogP of 3.44, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yloxy)acetamide is sourced from PubChem (CID 68607598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).