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

C25H26FN3O4S — CID 22199108

IUPACmethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H26FN3O4S/c1-32-18-9-7-17(8-10-18)19-16-34-24(23(19)25(31)33-2)27-22(30)15-28-11-13-29(14-12-28)21-6-4-3-5-20(21)26/h3-10,16H,11-15H2,1-2H3,(H,27,30)
InChIKeyATWDYTWRRXZYGO-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.11
Rot. Bonds7

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

methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 22199108) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID22199108
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Namemethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H26FN3O4S/c1-32-18-9-7-17(8-10-18)19-16-34-24(23(19)25(31)33-2)27-22(30)15-28-11-13-29(14-12-28)21-6-4-3-5-20(21)26/h3-10,16H,11-15H2,1-2H3,(H,27,30)
InChIKeyATWDYTWRRXZYGO-UHFFFAOYSA-N
XLogP4.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199509
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194951
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199805
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 22198674
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663
methyl 4-(4-fluorophenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 6278450
methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22197899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 22199108) is methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is ATWDYTWRRXZYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-32-18-9-7-17(8-10-18)19-16-34-24(23(19)25(31)33-2)27-22(30)15-28-11-13-29(14-12-28)21-6-4-3-5-20(21)26/h3-10,16H,11-15H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 22199108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).