ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate

C23H24N6O2S — CID 57463193

IUPACethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-2-31-21(30)16-7-5-15(6-8-16)19-20(29-12-13-32-23(29)28-19)18-9-11-25-22(27-18)26-17-4-3-10-24-14-17/h5-9,11-13,17,24H,2-4,10,14H2,1H3,(H,25,26,27)/t17-/m1/s1
InChIKeyIDBLIVFTNTWTMA-QGZVFWFLSA-N
MW448.55 g/mol
LogP3.86
Rot. Bonds6

About ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate

ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate (PubChem CID 57463193) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
PubChem CID57463193
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Nameethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-2-31-21(30)16-7-5-15(6-8-16)19-20(29-12-13-32-23(29)28-19)18-9-11-25-22(27-18)26-17-4-3-10-24-14-17/h5-9,11-13,17,24H,2-4,10,14H2,1H3,(H,25,26,27)/t17-/m1/s1
InChIKeyIDBLIVFTNTWTMA-QGZVFWFLSA-N
XLogP3.86
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
CID 57463195
4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 159952959
4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 159772696
ethane;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methylpyrimidin-2-amine;pyrrolidine
CID 143219842
3-[5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzonitrile
CID 57433738
4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide
CID 136649695
methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate
CID 58541839
3-[5-[2-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 71159632
ethyl 4-methyl-2-(piperidin-3-ylamino)pyrimidine-5-carboxylate
CID 83181624
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 57433727
4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 10184407
2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,3-diol
CID 58541773

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate (CID 57463193) is ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate is CCOC(=O)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)cc1.
What is the InChIKey of ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
The InChIKey is IDBLIVFTNTWTMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-2-31-21(30)16-7-5-15(6-8-16)19-20(29-12-13-32-23(29)28-19)18-9-11-25-22(27-18)26-17-4-3-10-24-14-17/h5-9,11-13,17,24H,2-4,10,14H2,1H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate has a molecular weight of 448.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate is sourced from PubChem (CID 57463193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).