methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate

C31H38FN5O3S — CID 123591691

About methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate

methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 123591691) has the molecular formula C31H38FN5O3S and a molecular weight of 579.74 g/mol. Its IUPAC name is methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-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-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 123591691
• Molecular Formula: C31H38FN5O3S
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.27
• IUPAC Name: methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
• SMILES: CCc1nc2ccc(C3CCN(COC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
• InChI: InChI=1S/C31H38FN5O3S/c1-7-24-28(35(5)30-34-26(27(41-30)29(38)39-6)21-8-11-23(32)12-9-21)37-18-22(10-13-25(37)33-24)20-14-16-36(17-15-20)19-40-31(2,3)4/h8-13,18,20H,7,14-17,19H2,1-6H3
• InChIKey: NTBXEPRKAIHCAT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 72.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-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-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (CID 123591691) is methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-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-[(2-methylpropan-2-yl)oxymethyl]piperidin-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-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is CCc1nc2ccc(C3CCN(COC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.

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

The InChIKey is NTBXEPRKAIHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3S/c1-7-24-28(35(5)30-34-26(27(41-30)29(38)39-6)21-8-11-23(32)12-9-21)37-18-22(10-13-25(37)33-24)20-14-16-36(17-15-20)19-40-31(2,3)4/h8-13,18,20H,7,14-17,19H2,1-6H3.

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

methyl 2-[[2-ethyl-6-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 6.67, 8 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-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 123591691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).