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

C23H23FN4O3S — CID 1438340

IUPACmethyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C23H23FN4O3S/c1-31-22(30)18-4-2-3-5-19(18)25-21(29)14-27-10-12-28(13-11-27)23-26-20(15-32-23)16-6-8-17(24)9-7-16/h2-9,15H,10-14H2,1H3,(H,25,29)
InChIKeyBACBYMAHRPEWNA-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.50
Rot. Bonds6

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

methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 1438340) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID1438340
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Namemethyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C23H23FN4O3S/c1-31-22(30)18-4-2-3-5-19(18)25-21(29)14-27-10-12-28(13-11-27)23-26-20(15-32-23)16-6-8-17(24)9-7-16/h2-9,15H,10-14H2,1H3,(H,25,29)
InChIKeyBACBYMAHRPEWNA-UHFFFAOYSA-N
XLogP3.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate (CID 1438340) is methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is BACBYMAHRPEWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-31-22(30)18-4-2-3-5-19(18)25-21(29)14-27-10-12-28(13-11-27)23-26-20(15-32-23)16-6-8-17(24)9-7-16/h2-9,15H,10-14H2,1H3,(H,25,29).
What are the key properties of methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 454.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1438340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).