tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

C30H35FN6O3S — CID 90446569

IUPACtert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12
InChIInChI=1S/C30H35FN6O3S/c1-30(2,3)40-29(39)36-15-13-19(14-16-36)21-7-12-26-33-23(10-11-25(32)38)27(37(26)17-21)35(4)28-34-24(18-41-28)20-5-8-22(31)9-6-20/h5-9,12,17-19H,10-11,13-16H2,1-4H3,(H2,32,38)
InChIKeyUQHIQXYXXYAZLJ-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 90446569) has the molecular formula C30H35FN6O3S and a molecular weight of 578.71 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID90446569
Molecular FormulaC30H35FN6O3S
Molecular Weight578.71 g/mol
Exact Mass578.25
IUPAC Nametert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12
InChIInChI=1S/C30H35FN6O3S/c1-30(2,3)40-29(39)36-15-13-19(14-16-36)21-7-12-26-33-23(10-11-25(32)38)27(37(26)17-21)35(4)28-34-24(18-41-28)20-5-8-22(31)9-6-20/h5-9,12,17-19H,10-11,13-16H2,1-4H3,(H2,32,38)
InChIKeyUQHIQXYXXYAZLJ-UHFFFAOYSA-N
XLogP5.90
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US9670204, 87 N-(6-(1-(3-(dimethylamino)propyl-sulfonyl)piperidin-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446642
3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 24789150
US9670204, 80 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426289
US9670204, 98 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluoro-2-methylphenyl)-N-methylthiazol-2-amine
CID 78426571
US9670204, 100 4-(2,4-difluorophenyl)-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methylthiazol-2-amine
CID 78426572
US9670204, 110 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-(3-hydroxyazetidin-1-yl)ethanone
CID 78426574
US9670204, 180 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)ethanol
CID 78427261
2-[4-[2-Ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-methylimidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 78427773
US9670204, 83 4-(3,4-difluorophenyl)-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methylthiazol-2-amine
CID 78428038
US9670204, 36 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetate
CID 90420332
US9670204, 109 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetate
CID 90420388
US9670204, 141 2-((2-ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 90446569) is tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.
What is the InChIKey of tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is UQHIQXYXXYAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O3S/c1-30(2,3)40-29(39)36-15-13-19(14-16-36)21-7-12-26-33-23(10-11-25(32)38)27(37(26)17-21)35(4)28-34-24(18-41-28)20-5-8-22(31)9-6-20/h5-9,12,17-19H,10-11,13-16H2,1-4H3,(H2,32,38).
What are the key properties of tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-amino-3-oxopropyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90446569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).