2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole

C22H21BrF2N2O3S2 — CID 175097552

About 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole

2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole (PubChem CID 175097552) has the molecular formula C22H21BrF2N2O3S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole
• PubChem CID: 175097552
• Molecular Formula: C22H21BrF2N2O3S2
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.01
• IUPAC Name: 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole
• SMILES: C[C@H](c1ccccc1)N1CCC(Oc2cc(F)c(S(=O)(=O)c3nccs3)c(F)c2Br)CC1
• InChI: InChI=1S/C22H21BrF2N2O3S2/c1-14(15-5-3-2-4-6-15)27-10-7-16(8-11-27)30-18-13-17(24)21(20(25)19(18)23)32(28,29)22-26-9-12-31-22/h2-6,9,12-14,16H,7-8,10-11H2,1H3/t14-/m1/s1
• InChIKey: MLYRLBXVTUVGIY-CQSZACIVSA-N
• XLogP: 5.62
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole?

The IUPAC name of 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole (CID 175097552) is 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole.

What is the SMILES notation for 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole?

The canonical SMILES for 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole is C[C@H](c1ccccc1)N1CCC(Oc2cc(F)c(S(=O)(=O)c3nccs3)c(F)c2Br)CC1.

What is the InChIKey of 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole?

The InChIKey is MLYRLBXVTUVGIY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21BrF2N2O3S2/c1-14(15-5-3-2-4-6-15)27-10-7-16(8-11-27)30-18-13-17(24)21(20(25)19(18)23)32(28,29)22-26-9-12-31-22/h2-6,9,12-14,16H,7-8,10-11H2,1H3/t14-/m1/s1.

What are the key properties of 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole?

2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole has a molecular weight of 543.46 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-2,6-difluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 175097552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).