7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H23FN4O2S+2 — CID 9436275

IUPAC7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C19H21FN4O2S/c1-26-17-3-2-15(20)10-14(17)12-22-4-6-23(7-5-22)13-16-11-18(25)24-8-9-27-19(24)21-16/h2-3,8-11H,4-7,12-13H2,1H3/p+2
InChIKeyQSYFEAKEXUWRGF-UHFFFAOYSA-P
MW390.48 g/mol
LogP-0.61
Rot. Bonds5

About 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9436275) has the molecular formula C19H23FN4O2S+2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9436275
Molecular FormulaC19H23FN4O2S+2
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C19H21FN4O2S/c1-26-17-3-2-15(20)10-14(17)12-22-4-6-23(7-5-22)13-16-11-18(25)24-8-9-27-19(24)21-16/h2-3,8-11H,4-7,12-13H2,1H3/p+2
InChIKeyQSYFEAKEXUWRGF-UHFFFAOYSA-P
XLogP-0.61
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-Ethoxyphenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-3-carboxamide
CID 20893071
N-[(2-Methoxyphenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 16012120
N-[(2-ethoxyphenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
CID 20892982
N-(2-methoxybenzyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4114331
N-[(2-Methoxyphenyl)methyl]-5-oxo-2-(piperidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidine-6-carboxamide
CID 16025868
N-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 8099698
N-[(2-Methoxyphenyl)methyl]-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 16012158
2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(2-methoxyphenethyl)acetamide
CID 25884736
2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-methoxyphenethyl)acetamide
CID 135885953
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-methoxybenzyl)acetamide
CID 135952776
2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-[(2-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079947
N-[(2-Methoxyphenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}pyrrolidine-2-carboxamide
CID 6625401

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9436275) is 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(F)cc1C[NH+]1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QSYFEAKEXUWRGF-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21FN4O2S/c1-26-17-3-2-15(20)10-14(17)12-22-4-6-23(7-5-22)13-16-11-18(25)24-8-9-27-19(24)21-16/h2-3,8-11H,4-7,12-13H2,1H3/p+2.
What are the key properties of 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 390.48 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9436275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).