methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate

C24H31F3N4O5S — CID 87099042

About methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate

methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate (PubChem CID 87099042) has the molecular formula C24H31F3N4O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
• PubChem CID: 87099042
• Molecular Formula: C24H31F3N4O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.20
• IUPAC Name: methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
• SMILES: COC(=O)c1c(OCc2c(F)cc(C)c(F)c2F)nsc1NC(=O)NCCCC(O)CN1CCCCC1
• InChI: InChI=1S/C24H31F3N4O5S/c1-14-11-17(25)16(20(27)19(14)26)13-36-21-18(23(33)35-2)22(37-30-21)29-24(34)28-8-6-7-15(32)12-31-9-4-3-5-10-31/h11,15,32H,3-10,12-13H2,1-2H3,(H2,28,29,34)
• InChIKey: NXHHPBXWGZXXEJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?

The IUPAC name of methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate (CID 87099042) is methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate.

What is the SMILES notation for methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?

The canonical SMILES for methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2c(F)cc(C)c(F)c2F)nsc1NC(=O)NCCCC(O)CN1CCCCC1.

What is the InChIKey of methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?

The InChIKey is NXHHPBXWGZXXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O5S/c1-14-11-17(25)16(20(27)19(14)26)13-36-21-18(23(33)35-2)22(37-30-21)29-24(34)28-8-6-7-15(32)12-31-9-4-3-5-10-31/h11,15,32H,3-10,12-13H2,1-2H3,(H2,28,29,34).

What are the key properties of methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?

methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 87099042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).