ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate

C26H25N3O2S — CID 66855656

IUPACethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2c(C)nc3ccc(C4=CCCCC4)cn23)nc1-c1ccccc1
InChIInChI=1S/C26H25N3O2S/c1-3-31-26(30)24-22(19-12-8-5-9-13-19)28-25(32-24)23-17(2)27-21-15-14-20(16-29(21)23)18-10-6-4-7-11-18/h5,8-10,12-16H,3-4,6-7,11H2,1-2H3
InChIKeyOREOGOUJCUNILC-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.57
Rot. Bonds5

About ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 66855656) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID66855656
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Nameethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2c(C)nc3ccc(C4=CCCCC4)cn23)nc1-c1ccccc1
InChIInChI=1S/C26H25N3O2S/c1-3-31-26(30)24-22(19-12-8-5-9-13-19)28-25(32-24)23-17(2)27-21-15-14-20(16-29(21)23)18-10-6-4-7-11-18/h5,8-10,12-16H,3-4,6-7,11H2,1-2H3
InChIKeyOREOGOUJCUNILC-UHFFFAOYSA-N
XLogP6.57
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 66855656) is ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2c(C)nc3ccc(C4=CCCCC4)cn23)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is OREOGOUJCUNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-3-31-26(30)24-22(19-12-8-5-9-13-19)28-25(32-24)23-17(2)27-21-15-14-20(16-29(21)23)18-10-6-4-7-11-18/h5,8-10,12-16H,3-4,6-7,11H2,1-2H3.
What are the key properties of ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyclohexen-1-yl)-2-methylimidazo[1,2-a]pyridin-3-yl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66855656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).