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Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate

C30H37FN6O2S — CID 155112690

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate
SMILESCCc1nc2ccc(C3CCN(/C(=N/CCCCO)OC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H37FN6O2S/c1-4-25-28(35(2)30-34-26(20-40-30)22-7-10-24(31)11-8-22)37-19-23(9-12-27(37)33-25)21-13-16-36(17-14-21)29(39-3)32-15-5-6-18-38/h7-12,19-21,38H,4-6,13-18H2,1-3H3/b32-29-
InChIKeyUOUVAWXKCCFLHI-OVXWJCGASA-N
MW564.73 g/mol
LogP5.88
Rot. Bonds9

About Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate

Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate (PubChem CID 155112690) has the molecular formula C30H37FN6O2S and a molecular weight of 564.73 g/mol. Its IUPAC name is methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate.

Molecular Properties

Compound NameMethyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate
PubChem CID155112690
Molecular FormulaC30H37FN6O2S
Molecular Weight564.73 g/mol
Exact Mass564.27
IUPAC Namemethyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate
SMILESCCc1nc2ccc(C3CCN(/C(=N/CCCCO)OC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H37FN6O2S/c1-4-25-28(35(2)30-34-26(20-40-30)22-7-10-24(31)11-8-22)37-19-23(9-12-27(37)33-25)21-13-16-36(17-14-21)29(39-3)32-15-5-6-18-38/h7-12,19-21,38H,4-6,13-18H2,1-3H3/b32-29-
InChIKeyUOUVAWXKCCFLHI-OVXWJCGASA-N
XLogP5.88
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate?
The IUPAC name of Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate (CID 155112690) is methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate.
What is the SMILES notation for Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate?
The canonical SMILES for Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate is CCc1nc2ccc(C3CCN(/C(=N/CCCCO)OC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate?
The InChIKey is UOUVAWXKCCFLHI-OVXWJCGASA-N. The full InChI is InChI=1S/C30H37FN6O2S/c1-4-25-28(35(2)30-34-26(20-40-30)22-7-10-24(31)11-8-22)37-19-23(9-12-27(37)33-25)21-13-16-36(17-14-21)29(39-3)32-15-5-6-18-38/h7-12,19-21,38H,4-6,13-18H2,1-3H3/b32-29-.
What are the key properties of Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate?
Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate has a molecular weight of 564.73 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-N-(4-hydroxybutyl)piperidine-1-carboximidate is sourced from PubChem (CID 155112690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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