1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone

C21H23FN6OS3 — CID 52999540

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncnc2nc(N3CCSCC3)sc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN6OS3/c22-15-1-3-16(4-2-15)26-5-7-27(8-6-26)17(29)13-31-20-18-19(23-14-24-20)25-21(32-18)28-9-11-30-12-10-28/h1-4,14H,5-13H2
InChIKeyZSZXNJXXURIQIX-UHFFFAOYSA-N
MW490.66 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone (PubChem CID 52999540) has the molecular formula C21H23FN6OS3 and a molecular weight of 490.66 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
PubChem CID52999540
Molecular FormulaC21H23FN6OS3
Molecular Weight490.66 g/mol
Exact Mass490.11
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncnc2nc(N3CCSCC3)sc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN6OS3/c22-15-1-3-16(4-2-15)26-5-7-27(8-6-26)17(29)13-31-20-18-19(23-14-24-20)25-21(32-18)28-9-11-30-12-10-28/h1-4,14H,5-13H2
InChIKeyZSZXNJXXURIQIX-UHFFFAOYSA-N
XLogP3.22
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783331
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999533
N-(furan-2-ylmethyl)-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 53073729
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395871
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
CID 50838853
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 16603796
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 20908779
2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 19057980
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 51190704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone (CID 52999540) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone is O=C(CSc1ncnc2nc(N3CCSCC3)sc12)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
The InChIKey is ZSZXNJXXURIQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6OS3/c22-15-1-3-16(4-2-15)26-5-7-27(8-6-26)17(29)13-31-20-18-19(23-14-24-20)25-21(32-18)28-9-11-30-12-10-28/h1-4,14H,5-13H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone has a molecular weight of 490.66 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone is sourced from PubChem (CID 52999540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).