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

C18H21FN2O2S — CID 56884031

IUPACmethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(Cc3cccc(F)c3)CC2)cs1
InChIInChI=1S/C18H21FN2O2S/c1-23-18(22)17-10-15(13-24-17)12-21-7-5-20(6-8-21)11-14-3-2-4-16(19)9-14/h2-4,9-10,13H,5-8,11-12H2,1H3
InChIKeyQDFIYJHVDPDHPW-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.99
Rot. Bonds5

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

methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 56884031) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID56884031
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Namemethyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(Cc3cccc(F)c3)CC2)cs1
InChIInChI=1S/C18H21FN2O2S/c1-23-18(22)17-10-15(13-24-17)12-21-7-5-20(6-8-21)11-14-3-2-4-16(19)9-14/h2-4,9-10,13H,5-8,11-12H2,1H3
InChIKeyQDFIYJHVDPDHPW-UHFFFAOYSA-N
XLogP2.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 53150660
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CID 70722396
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CID 162402412
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CID 71786872
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CID 71786977
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CID 13633464
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CID 645477
CID 645477

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate (CID 56884031) is methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CN2CCN(Cc3cccc(F)c3)CC2)cs1.
What is the InChIKey of methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is QDFIYJHVDPDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-23-18(22)17-10-15(13-24-17)12-21-7-5-20(6-8-21)11-14-3-2-4-16(19)9-14/h2-4,9-10,13H,5-8,11-12H2,1H3.
What are the key properties of methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate?
methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 56884031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).