ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate

C25H27FN4O3S — CID 30486165

IUPACethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C25H27FN4O3S/c1-2-33-25(32)19-5-9-21(10-6-19)27-23(31)15-29-11-13-30(14-12-29)16-24-28-22(17-34-24)18-3-7-20(26)8-4-18/h3-10,17H,2,11-16H2,1H3,(H,27,31)
InChIKeyNXUQVLJLMRBPAP-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.88
Rot. Bonds8

About ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 30486165) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID30486165
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Nameethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C25H27FN4O3S/c1-2-33-25(32)19-5-9-21(10-6-19)27-23(31)15-29-11-13-30(14-12-29)16-24-28-22(17-34-24)18-3-7-20(26)8-4-18/h3-10,17H,2,11-16H2,1H3,(H,27,31)
InChIKeyNXUQVLJLMRBPAP-UHFFFAOYSA-N
XLogP3.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 30486165) is ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is NXUQVLJLMRBPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-2-33-25(32)19-5-9-21(10-6-19)27-23(31)15-29-11-13-30(14-12-29)16-24-28-22(17-34-24)18-3-7-20(26)8-4-18/h3-10,17H,2,11-16H2,1H3,(H,27,31).
What are the key properties of ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 482.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30486165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).