4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide

C23H23ClFN5O4S — CID 167436474

About 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide (PubChem CID 167436474) has the molecular formula C23H23ClFN5O4S and a molecular weight of 519.99 g/mol. Its IUPAC name is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 167436474
• Molecular Formula: C23H23ClFN5O4S
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.11
• IUPAC Name: 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1ccc(C(=O)c2sc(N(c3ccc(Cl)c(F)c3)C(C)C(N)=O)nc2N)cc1
• InChI: InChI=1S/C23H23ClFN5O4S/c1-12(21(27)32)30(15-7-8-16(24)17(25)11-15)23-29-20(26)19(35-23)18(31)13-3-5-14(6-4-13)22(33)28-9-10-34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H2,27,32)(H,28,33)
• InChIKey: ZFNFCFVLJPYKMC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide (CID 167436474) is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(C(=O)c2sc(N(c3ccc(Cl)c(F)c3)C(C)C(N)=O)nc2N)cc1.

What is the InChIKey of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is ZFNFCFVLJPYKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S/c1-12(21(27)32)30(15-7-8-16(24)17(25)11-15)23-29-20(26)19(35-23)18(31)13-3-5-14(6-4-13)22(33)28-9-10-34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H2,27,32)(H,28,33).

What are the key properties of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 519.99 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 167436474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).