1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one

C21H27FN4O2S — CID 159034449

IUPAC1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one
SMILESO=C(CCCN1CCOCC1)c1csc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H27FN4O2S/c22-17-3-5-18(6-4-17)25-8-10-26(11-9-25)21-23-19(16-29-21)20(27)2-1-7-24-12-14-28-15-13-24/h3-6,16H,1-2,7-15H2
InChIKeyNCBMZWIJDNGPRD-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 159034449) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID159034449
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one
SMILESO=C(CCCN1CCOCC1)c1csc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H27FN4O2S/c22-17-3-5-18(6-4-17)25-8-10-26(11-9-25)21-23-19(16-29-21)20(27)2-1-7-24-12-14-28-15-13-24/h3-6,16H,1-2,7-15H2
InChIKeyNCBMZWIJDNGPRD-UHFFFAOYSA-N
XLogP2.90
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one (CID 159034449) is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one is O=C(CCCN1CCOCC1)c1csc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is NCBMZWIJDNGPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c22-17-3-5-18(6-4-17)25-8-10-26(11-9-25)21-23-19(16-29-21)20(27)2-1-7-24-12-14-28-15-13-24/h3-6,16H,1-2,7-15H2.
What are the key properties of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one?
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 418.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 159034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).