2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C21H26FN3O2S — CID 86884180

IUPAC2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCOC(c2cccc(F)c2)C1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H26FN3O2S/c22-19-3-1-2-18(12-19)20-14-24(9-10-27-20)15-21(26)25-7-5-23(6-8-25)13-17-4-11-28-16-17/h1-4,11-12,16,20H,5-10,13-15H2
InChIKeyKYMAXSNFOSYBBD-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86884180) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID86884180
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCOC(c2cccc(F)c2)C1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H26FN3O2S/c22-19-3-1-2-18(12-19)20-14-24(9-10-27-20)15-21(26)25-7-5-23(6-8-25)13-17-4-11-28-16-17/h1-4,11-12,16,20H,5-10,13-15H2
InChIKeyKYMAXSNFOSYBBD-UHFFFAOYSA-N
XLogP2.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86884180) is 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CN1CCOC(c2cccc(F)c2)C1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is KYMAXSNFOSYBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c22-19-3-1-2-18(12-19)20-14-24(9-10-27-20)15-21(26)25-7-5-23(6-8-25)13-17-4-11-28-16-17/h1-4,11-12,16,20H,5-10,13-15H2.
What are the key properties of 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 403.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86884180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).