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

C24H25FN4O3S — CID 30486075

IUPACmethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C24H25FN4O3S/c1-32-24(31)18-4-8-20(9-5-18)26-22(30)14-28-10-12-29(13-11-28)15-23-27-21(16-33-23)17-2-6-19(25)7-3-17/h2-9,16H,10-15H2,1H3,(H,26,30)
InChIKeyMJGFTAWEVABTNI-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.49
Rot. Bonds7

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

methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 30486075) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID30486075
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Namemethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C24H25FN4O3S/c1-32-24(31)18-4-8-20(9-5-18)26-22(30)14-28-10-12-29(13-11-28)15-23-27-21(16-33-23)17-2-6-19(25)7-3-17/h2-9,16H,10-15H2,1H3,(H,26,30)
InChIKeyMJGFTAWEVABTNI-UHFFFAOYSA-N
XLogP3.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 30486075) is methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is MJGFTAWEVABTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-32-24(31)18-4-8-20(9-5-18)26-22(30)14-28-10-12-29(13-11-28)15-23-27-21(16-33-23)17-2-6-19(25)7-3-17/h2-9,16H,10-15H2,1H3,(H,26,30).
What are the key properties of methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 468.55 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30486075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).