6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one

C25H23FN4O4S — CID 122445102

IUPAC6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(-c4cccc(CO)c4)nsc3c2=O)CC1
InChIInChI=1S/C25H23FN4O4S/c26-19-6-4-17(5-7-19)23(32)29-10-8-25(34,9-11-29)14-30-15-27-21-20(28-35-22(21)24(30)33)18-3-1-2-16(12-18)13-31/h1-7,12,15,31,34H,8-11,13-14H2
InChIKeyQENHPTGRZCSFIX-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.82
Rot. Bonds5

About 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one

6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 122445102) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID122445102
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(-c4cccc(CO)c4)nsc3c2=O)CC1
InChIInChI=1S/C25H23FN4O4S/c26-19-6-4-17(5-7-19)23(32)29-10-8-25(34,9-11-29)14-30-15-27-21-20(28-35-22(21)24(30)33)18-3-1-2-16(12-18)13-31/h1-7,12,15,31,34H,8-11,13-14H2
InChIKeyQENHPTGRZCSFIX-UHFFFAOYSA-N
XLogP2.82
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one (CID 122445102) is 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(-c4cccc(CO)c4)nsc3c2=O)CC1.
What is the InChIKey of 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QENHPTGRZCSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c26-19-6-4-17(5-7-19)23(32)29-10-8-25(34,9-11-29)14-30-15-27-21-20(28-35-22(21)24(30)33)18-3-1-2-16(12-18)13-31/h1-7,12,15,31,34H,8-11,13-14H2.
What are the key properties of 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 494.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]-[1,2]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 122445102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).