[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C23H21FN6O4S2 — CID 11952420

About [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 11952420) has the molecular formula C23H21FN6O4S2 and a molecular weight of 528.59 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
• PubChem CID: 11952420
• Molecular Formula: C23H21FN6O4S2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.10
• IUPAC Name: [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1noc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2)N1CCN(c2ncnc3sccc23)CC1
• InChI: InChI=1S/C23H21FN6O4S2/c24-15-1-3-16(4-2-15)36(32,33)30-7-5-19-18(13-30)20(27-34-19)23(31)29-10-8-28(9-11-29)21-17-6-12-35-22(17)26-14-25-21/h1-4,6,12,14H,5,7-11,13H2
• InChIKey: DJRJNDRPTISHMB-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 112.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

The IUPAC name of [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 11952420) is [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

The canonical SMILES for [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(c1noc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2)N1CCN(c2ncnc3sccc23)CC1.

What is the InChIKey of [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

The InChIKey is DJRJNDRPTISHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4S2/c24-15-1-3-16(4-2-15)36(32,33)30-7-5-19-18(13-30)20(27-34-19)23(31)29-10-8-28(9-11-29)21-17-6-12-35-22(17)26-14-25-21/h1-4,6,12,14H,5,7-11,13H2.

What are the key properties of [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 528.59 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 11952420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).