5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide

C20H18F4N6O5S — CID 156895431

About 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide

5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 156895431) has the molecular formula C20H18F4N6O5S and a molecular weight of 530.46 g/mol. Its IUPAC name is 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 156895431
• Molecular Formula: C20H18F4N6O5S
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.10
• IUPAC Name: 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(C(=O)NCCOC(F)(F)F)no2)s1
• InChI: InChI=1S/C20H18F4N6O5S/c1-9(17(26)32)30(11-4-2-10(21)3-5-11)19-28-16(25)15(36-19)14(31)13-8-12(29-35-13)18(33)27-6-7-34-20(22,23)24/h2-5,8-9H,6-7,25H2,1H3,(H2,26,32)(H,27,33)
• InChIKey: OCRUATWHNSRMNO-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 166.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide (CID 156895431) is 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(C(=O)NCCOC(F)(F)F)no2)s1.

What is the InChIKey of 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is OCRUATWHNSRMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N6O5S/c1-9(17(26)32)30(11-4-2-10(21)3-5-11)19-28-16(25)15(36-19)14(31)13-8-12(29-35-13)18(33)27-6-7-34-20(22,23)24/h2-5,8-9H,6-7,25H2,1H3,(H2,26,32)(H,27,33).

What are the key properties of 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide?

5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 530.46 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 156895431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).