7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H17FN4O2S — CID 124754555

IUPAC7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN3CCNC(=O)[C@@H]3c3ccc(F)cc3)nc2s1
InChIInChI=1S/C18H17FN4O2S/c1-11-9-23-15(24)8-14(21-18(23)26-11)10-22-7-6-20-17(25)16(22)12-2-4-13(19)5-3-12/h2-5,8-9,16H,6-7,10H2,1H3,(H,20,25)/t16-/m0/s1
InChIKeyOFBKUWBROQKQNJ-INIZCTEOSA-N
MW372.43 g/mol
LogP1.88
Rot. Bonds3

About 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 124754555) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID124754555
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN3CCNC(=O)[C@@H]3c3ccc(F)cc3)nc2s1
InChIInChI=1S/C18H17FN4O2S/c1-11-9-23-15(24)8-14(21-18(23)26-11)10-22-7-6-20-17(25)16(22)12-2-4-13(19)5-3-12/h2-5,8-9,16H,6-7,10H2,1H3,(H,20,25)/t16-/m0/s1
InChIKeyOFBKUWBROQKQNJ-INIZCTEOSA-N
XLogP1.88
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 124754555) is 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cn2c(=O)cc(CN3CCNC(=O)[C@@H]3c3ccc(F)cc3)nc2s1.
What is the InChIKey of 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OFBKUWBROQKQNJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-11-9-23-15(24)8-14(21-18(23)26-11)10-22-7-6-20-17(25)16(22)12-2-4-13(19)5-3-12/h2-5,8-9,16H,6-7,10H2,1H3,(H,20,25)/t16-/m0/s1.
What are the key properties of 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 372.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 124754555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).