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

C27H31FN6O2S — CID 90420332

IUPACethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIInChI=1S/C27H31FN6O2S/c1-4-22-26(31(3)27-30-23(18-37-27)19-6-8-20(28)9-7-19)34-16-21(10-11-24(34)29-22)33-14-12-32(13-15-33)17-25(35)36-5-2/h6-11,16,18H,4-5,12-15,17H2,1-3H3
InChIKeyUVIPRXRAXQIZPY-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.61
Rot. Bonds8

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

ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate (PubChem CID 90420332) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate
PubChem CID90420332
Molecular FormulaC27H31FN6O2S
Molecular Weight522.65 g/mol
Exact Mass522.22
IUPAC Nameethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIInChI=1S/C27H31FN6O2S/c1-4-22-26(31(3)27-30-23(18-37-27)19-6-8-20(28)9-7-19)34-16-21(10-11-24(34)29-22)33-14-12-32(13-15-33)17-25(35)36-5-2/h6-11,16,18H,4-5,12-15,17H2,1-3H3
InChIKeyUVIPRXRAXQIZPY-UHFFFAOYSA-N
XLogP4.61
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate (CID 90420332) is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1.
What is the InChIKey of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate?
The InChIKey is UVIPRXRAXQIZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-4-22-26(31(3)27-30-23(18-37-27)19-6-8-20(28)9-7-19)34-16-21(10-11-24(34)29-22)33-14-12-32(13-15-33)17-25(35)36-5-2/h6-11,16,18H,4-5,12-15,17H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate has a molecular weight of 522.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 90420332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).