2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole

C22H20Br2F2N2O2S2 — CID 87464608

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
SMILESCc1ccc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C22H20Br2F2N2O2S2/c1-13-2-4-14(5-3-13)10-15-12-31-22(27-15)28-8-6-16(7-9-28)32(29,30)21-19(24)18(25)11-17(23)20(21)26/h2-5,11-12,16H,6-10H2,1H3
InChIKeyQXNRDJJEDIFIHA-UHFFFAOYSA-N
MW606.35 g/mol
LogP6.29
Rot. Bonds5

About 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole (PubChem CID 87464608) has the molecular formula C22H20Br2F2N2O2S2 and a molecular weight of 606.35 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
PubChem CID87464608
Molecular FormulaC22H20Br2F2N2O2S2
Molecular Weight606.35 g/mol
Exact Mass603.93
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
SMILESCc1ccc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C22H20Br2F2N2O2S2/c1-13-2-4-14(5-3-13)10-15-12-31-22(27-15)28-8-6-16(7-9-28)32(29,30)21-19(24)18(25)11-17(23)20(21)26/h2-5,11-12,16H,6-10H2,1H3
InChIKeyQXNRDJJEDIFIHA-UHFFFAOYSA-N
XLogP6.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.35
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole (CID 87464608) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole is Cc1ccc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
The InChIKey is QXNRDJJEDIFIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2F2N2O2S2/c1-13-2-4-14(5-3-13)10-15-12-31-22(27-15)28-8-6-16(7-9-28)32(29,30)21-19(24)18(25)11-17(23)20(21)26/h2-5,11-12,16H,6-10H2,1H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole has a molecular weight of 606.35 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87464608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).