2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide

C29H35FN6O2S — CID 78427259

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCCc1nc2ccc(C3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C29H35FN6O2S/c1-5-23-28(34(4)29-32-27(24(18-37)39-29)20-6-9-22(30)10-7-20)36-16-21(8-11-25(36)31-23)19-12-14-35(15-13-19)17-26(38)33(2)3/h6-11,16,19,37H,5,12-15,17-18H2,1-4H3
InChIKeyDPCUIWVWUTVMGO-UHFFFAOYSA-N
MW550.70 g/mol
LogP4.69
Rot. Bonds8

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 78427259) has the molecular formula C29H35FN6O2S and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID78427259
Molecular FormulaC29H35FN6O2S
Molecular Weight550.70 g/mol
Exact Mass550.25
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCCc1nc2ccc(C3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C29H35FN6O2S/c1-5-23-28(34(4)29-32-27(24(18-37)39-29)20-6-9-22(30)10-7-20)36-16-21(8-11-25(36)31-23)19-12-14-35(15-13-19)17-26(38)33(2)3/h6-11,16,19,37H,5,12-15,17-18H2,1-4H3
InChIKeyDPCUIWVWUTVMGO-UHFFFAOYSA-N
XLogP4.69
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide (CID 78427259) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide is CCc1nc2ccc(C3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1.
What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is DPCUIWVWUTVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O2S/c1-5-23-28(34(4)29-32-27(24(18-37)39-29)20-6-9-22(30)10-7-20)36-16-21(8-11-25(36)31-23)19-12-14-35(15-13-19)17-26(38)33(2)3/h6-11,16,19,37H,5,12-15,17-18H2,1-4H3.
What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 550.70 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 78427259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).