5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid

C23H19BrFN5O4S2 — CID 135876090

About 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid

5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid (PubChem CID 135876090) has the molecular formula C23H19BrFN5O4S2 and a molecular weight of 592.47 g/mol. Its IUPAC name is 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid
• PubChem CID: 135876090
• Molecular Formula: C23H19BrFN5O4S2
• Molecular Weight: 592.47 g/mol
• Exact Mass: 591.00
• IUPAC Name: 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(CSc2nc3nc(N4CCC(Oc5cc(F)ccc5Br)CC4)sc3c(=O)[nH]2)c1
• InChI: InChI=1S/C23H19BrFN5O4S2/c24-16-2-1-14(25)8-17(16)34-15-3-5-30(6-4-15)23-28-19-18(36-23)20(31)29-22(27-19)35-11-12-7-13(21(32)33)10-26-9-12/h1-2,7-10,15H,3-6,11H2,(H,32,33)(H,27,29,31)
• InChIKey: DTUYVQMLVGBPKT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.47
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid (CID 135876090) is 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(CSc2nc3nc(N4CCC(Oc5cc(F)ccc5Br)CC4)sc3c(=O)[nH]2)c1.

What is the InChIKey of 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid?

The InChIKey is DTUYVQMLVGBPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN5O4S2/c24-16-2-1-14(25)8-17(16)34-15-3-5-30(6-4-15)23-28-19-18(36-23)20(31)29-22(27-19)35-11-12-7-13(21(32)33)10-26-9-12/h1-2,7-10,15H,3-6,11H2,(H,32,33)(H,27,29,31).

What are the key properties of 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid?

5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid has a molecular weight of 592.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135876090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).