3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate

C29H34FN5O4S2 — CID 90420913

About 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate

3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate (PubChem CID 90420913) has the molecular formula C29H34FN5O4S2 and a molecular weight of 599.75 g/mol. Its IUPAC name is 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate.

Molecular Properties

• Compound Name: 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate
• PubChem CID: 90420913
• Molecular Formula: C29H34FN5O4S2
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.20
• IUPAC Name: 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate
• SMILES: CCc1nc2ccc(C3CCN(S(=O)(=O)CCCOC(C)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C29H34FN5O4S2/c1-4-25-28(33(3)29-32-26(19-40-29)22-6-9-24(30)10-7-22)35-18-23(8-11-27(35)31-25)21-12-14-34(15-13-21)41(37,38)17-5-16-39-20(2)36/h6-11,18-19,21H,4-5,12-17H2,1-3H3
• InChIKey: JMORVPOHPFYVRC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate?

The IUPAC name of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate (CID 90420913) is 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate.

What is the SMILES notation for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate?

The canonical SMILES for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate is CCc1nc2ccc(C3CCN(S(=O)(=O)CCCOC(C)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate?

The InChIKey is JMORVPOHPFYVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S2/c1-4-25-28(33(3)29-32-26(19-40-29)22-6-9-24(30)10-7-22)35-18-23(8-11-27(35)31-25)21-12-14-34(15-13-21)41(37,38)17-5-16-39-20(2)36/h6-11,18-19,21H,4-5,12-17H2,1-3H3.

What are the key properties of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate?

3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate has a molecular weight of 599.75 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropyl acetate is sourced from PubChem (CID 90420913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).