methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C21H26FN3O3S — CID 22195701

IUPACmethyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)s1
InChIInChI=1S/C21H26FN3O3S/c1-3-17-12-18(21(27)28-2)20(29-17)23-19(26)14-25-9-7-24(8-10-25)13-15-5-4-6-16(22)11-15/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,23,26)
InChIKeyUBHWUNVTTVNCJM-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.99
Rot. Bonds7

About methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22195701) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22195701
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Namemethyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)s1
InChIInChI=1S/C21H26FN3O3S/c1-3-17-12-18(21(27)28-2)20(29-17)23-19(26)14-25-9-7-24(8-10-25)13-15-5-4-6-16(22)11-15/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,23,26)
InChIKeyUBHWUNVTTVNCJM-UHFFFAOYSA-N
XLogP2.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195326
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17282588
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 22199349
dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22195741
ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55842152
methyl 2-[[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195287
methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 40636242
N-(2,5-dimethoxyphenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6469646
methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
CID 19655368
N-(2,5-dichlorophenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195718
methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22195701) is methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)s1.
What is the InChIKey of methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is UBHWUNVTTVNCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-3-17-12-18(21(27)28-2)20(29-17)23-19(26)14-25-9-7-24(8-10-25)13-15-5-4-6-16(22)11-15/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,23,26).
What are the key properties of methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22195701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).