6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C22H22FN5O2S — CID 135890681

IUPAC6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(CN2CCN(Cc3nc4cc(-c5ccc(F)cc5)sc4c(=O)[nH]3)CC2)on1
InChIInChI=1S/C22H22FN5O2S/c1-14-10-17(30-26-14)12-27-6-8-28(9-7-27)13-20-24-18-11-19(31-21(18)22(29)25-20)15-2-4-16(23)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,25,29)
InChIKeyBSFSIQAFZUQLHU-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.40
Rot. Bonds5

About 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135890681) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135890681
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(CN2CCN(Cc3nc4cc(-c5ccc(F)cc5)sc4c(=O)[nH]3)CC2)on1
InChIInChI=1S/C22H22FN5O2S/c1-14-10-17(30-26-14)12-27-6-8-28(9-7-27)13-20-24-18-11-19(31-21(18)22(29)25-20)15-2-4-16(23)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,25,29)
InChIKeyBSFSIQAFZUQLHU-UHFFFAOYSA-N
XLogP3.40
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]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 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135890681) is 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1cc(CN2CCN(Cc3nc4cc(-c5ccc(F)cc5)sc4c(=O)[nH]3)CC2)on1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BSFSIQAFZUQLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-14-10-17(30-26-14)12-27-6-8-28(9-7-27)13-20-24-18-11-19(31-21(18)22(29)25-20)15-2-4-16(23)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,25,29).
What are the key properties of 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 439.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135890681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).