7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H21F3N4O2S2 — CID 46542059

IUPAC7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N4O2S2/c22-21(23,24)16-3-1-15(2-4-16)12-26-5-7-27(8-6-26)19(30)14-31-13-17-11-18(29)28-9-10-32-20(28)25-17/h1-4,9-11H,5-8,12-14H2
InChIKeyBGYFKOADJHFTGF-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.35
Rot. Bonds6

About 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46542059) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46542059
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N4O2S2/c22-21(23,24)16-3-1-15(2-4-16)12-26-5-7-27(8-6-26)19(30)14-31-13-17-11-18(29)28-9-10-32-20(28)25-17/h1-4,9-11H,5-8,12-14H2
InChIKeyBGYFKOADJHFTGF-UHFFFAOYSA-N
XLogP3.35
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46657670
7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319
7-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112798840
7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55955626
7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46643714
7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119411015
7-[[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51313958
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791538
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168940
4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55936584
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
7-[[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55440289

Frequently Asked Questions

What is the IUPAC name of 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46542059) is 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(CSCc1cc(=O)n2ccsc2n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BGYFKOADJHFTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c22-21(23,24)16-3-1-15(2-4-16)12-26-5-7-27(8-6-26)19(30)14-31-13-17-11-18(29)28-9-10-32-20(28)25-17/h1-4,9-11H,5-8,12-14H2.
What are the key properties of 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 482.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46542059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).