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

C28H32FN5O2S — CID 90420388

IUPACethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIInChI=1S/C28H32FN5O2S/c1-4-23-27(32(3)28-31-24(18-37-28)20-6-9-22(29)10-7-20)34-16-21(8-11-25(34)30-23)19-12-14-33(15-13-19)17-26(35)36-5-2/h6-11,16,18-19H,4-5,12-15,17H2,1-3H3
InChIKeyOJXQFNIBZPQTIN-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.67
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]piperidin-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]piperidin-1-yl]acetate (PubChem CID 90420388) has the molecular formula C28H32FN5O2S and a molecular weight of 521.66 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]piperidin-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]piperidin-1-yl]acetate
PubChem CID90420388
Molecular FormulaC28H32FN5O2S
Molecular Weight521.66 g/mol
Exact Mass521.23
IUPAC Nameethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIInChI=1S/C28H32FN5O2S/c1-4-23-27(32(3)28-31-24(18-37-28)20-6-9-22(29)10-7-20)34-16-21(8-11-25(34)30-23)19-12-14-33(15-13-19)17-26(35)36-5-2/h6-11,16,18-19H,4-5,12-15,17H2,1-3H3
InChIKeyOJXQFNIBZPQTIN-UHFFFAOYSA-N
XLogP5.67
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]piperidin-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]piperidin-1-yl]acetate (CID 90420388) is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-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]piperidin-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]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(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]piperidin-1-yl]acetate?
The InChIKey is OJXQFNIBZPQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2S/c1-4-23-27(32(3)28-31-24(18-37-28)20-6-9-22(29)10-7-20)34-16-21(8-11-25(34)30-23)19-12-14-33(15-13-19)17-26(35)36-5-2/h6-11,16,18-19H,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]piperidin-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]piperidin-1-yl]acetate has a molecular weight of 521.66 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]piperidin-1-yl]acetate is sourced from PubChem (CID 90420388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).