Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate

C₂₇H₃₀FN₅O₂S₂ — CID 130283945

About Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate

Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 130283945) has the molecular formula C₂₇H₃₀FN₅O₂S₂ and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 130283945
• Molecular Formula: C₂₇H₃₀FN₅O₂S₂
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.18
• IUPAC Name: methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
• SMILES: CCc1nc2ccc(C3CCN(SC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
• InChI: InChI=1S/C27H30FN5O2S2/c1-5-21-25(33-16-19(8-11-22(33)29-21)17-12-14-32(36-4)15-13-17)31(2)27-30-23(24(37-27)26(34)35-3)18-6-9-20(28)10-7-18/h6-11,16-17H,5,12-15H2,1-4H3
• InChIKey: FTHBUQPBHMIPJE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 62.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (CID 130283945) is methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is CCc1nc2ccc(C3CCN(SC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.

What is the InChIKey of Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

The InChIKey is FTHBUQPBHMIPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S2/c1-5-21-25(33-16-19(8-11-22(33)29-21)17-12-14-32(36-4)15-13-17)31(2)27-30-23(24(37-27)26(34)35-3)18-6-9-20(28)10-7-18/h6-11,16-17H,5,12-15H2,1-4H3.

What are the key properties of Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[[2-ethyl-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 130283945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130283945 — identifiers, structure, computed properties (public domain)

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