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

C18H20FN3O3S — CID 1259816

IUPACmethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3O3S/c1-25-18(24)17-15(6-11-26-17)20-16(23)12-21-7-9-22(10-8-21)14-4-2-13(19)3-5-14/h2-6,11H,7-10,12H2,1H3,(H,20,23)
InChIKeyMNNAIWDEQUZTQS-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.43
Rot. Bonds5

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

methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 1259816) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID1259816
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Namemethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3O3S/c1-25-18(24)17-15(6-11-26-17)20-16(23)12-21-7-9-22(10-8-21)14-4-2-13(19)3-5-14/h2-6,11H,7-10,12H2,1H3,(H,20,23)
InChIKeyMNNAIWDEQUZTQS-UHFFFAOYSA-N
XLogP2.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 1259816) is methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is MNNAIWDEQUZTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-25-18(24)17-15(6-11-26-17)20-16(23)12-21-7-9-22(10-8-21)14-4-2-13(19)3-5-14/h2-6,11H,7-10,12H2,1H3,(H,20,23).
What are the key properties of methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 1259816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).