2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C22H19FN4O2S — CID 43057388

IUPAC2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C22H19FN4O2S/c23-17-4-3-5-18-16(17)13-19(30-18)22(29)26-10-8-25(9-11-26)14-15-12-21(28)27-7-2-1-6-20(27)24-15/h1-7,12-13H,8-11,14H2
InChIKeyHOGPRNFFVUVKCW-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.01
Rot. Bonds3

About 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 43057388) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID43057388
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C22H19FN4O2S/c23-17-4-3-5-18-16(17)13-19(30-18)22(29)26-10-8-25(9-11-26)14-15-12-21(28)27-7-2-1-6-20(27)24-15/h1-7,12-13H,8-11,14H2
InChIKeyHOGPRNFFVUVKCW-UHFFFAOYSA-N
XLogP3.01
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 43057388) is 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cc2c(F)cccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HOGPRNFFVUVKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c23-17-4-3-5-18-16(17)13-19(30-18)22(29)26-10-8-25(9-11-26)14-15-12-21(28)27-7-2-1-6-20(27)24-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 422.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43057388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).