ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate

C25H30FN5O4S — CID 69191955

IUPACethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CN(C(=O)OC(C)(C)C)CCN2Cc2nccn2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H30FN5O4S/c1-5-34-23(32)19-16-36-22(28-19)20-14-30(24(33)35-25(2,3)4)13-12-29(20)15-21-27-10-11-31(21)18-8-6-17(26)7-9-18/h6-11,16,20H,5,12-15H2,1-4H3
InChIKeyCUIYYYWXVNCBAE-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.44
Rot. Bonds6

About ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 69191955) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID69191955
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Nameethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CN(C(=O)OC(C)(C)C)CCN2Cc2nccn2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H30FN5O4S/c1-5-34-23(32)19-16-36-22(28-19)20-14-30(24(33)35-25(2,3)4)13-12-29(20)15-21-27-10-11-31(21)18-8-6-17(26)7-9-18/h6-11,16,20H,5,12-15H2,1-4H3
InChIKeyCUIYYYWXVNCBAE-UHFFFAOYSA-N
XLogP4.44
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate (CID 69191955) is ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CN(C(=O)OC(C)(C)C)CCN2Cc2nccn2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is CUIYYYWXVNCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-5-34-23(32)19-16-36-22(28-19)20-14-30(24(33)35-25(2,3)4)13-12-29(20)15-21-27-10-11-31(21)18-8-6-17(26)7-9-18/h6-11,16,20H,5,12-15H2,1-4H3.
What are the key properties of ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[1-(4-fluorophenyl)imidazol-2-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69191955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).