3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide

C22H29F2N5O5S — CID 54355050

About 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 54355050) has the molecular formula C22H29F2N5O5S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 54355050
• Molecular Formula: C22H29F2N5O5S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCC(O)CN3CCOCC3)c2C(N)=O)cc1F
• InChI: InChI=1S/C22H29F2N5O5S/c1-13-9-17(24)14(10-16(13)23)12-34-20-18(19(25)31)21(35-28-20)27-22(32)26-4-2-3-15(30)11-29-5-7-33-8-6-29/h9-10,15,30H,2-8,11-12H2,1H3,(H2,25,31)(H2,26,27,32)
• InChIKey: UINLEAGATLUJMZ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
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 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide (CID 54355050) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCCCC(O)CN3CCOCC3)c2C(N)=O)cc1F.

What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is UINLEAGATLUJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O5S/c1-13-9-17(24)14(10-16(13)23)12-34-20-18(19(25)31)21(35-28-20)27-22(32)26-4-2-3-15(30)11-29-5-7-33-8-6-29/h9-10,15,30H,2-8,11-12H2,1H3,(H2,25,31)(H2,26,27,32).

What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide?

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54355050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).