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

C21H16Br2F4N2O2S2 — CID 87465573

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(Cc3ccc(F)c(F)c3)cs2)CC1
InChIInChI=1S/C21H16Br2F4N2O2S2/c22-14-9-17(26)18(23)20(19(14)27)33(30,31)13-3-5-29(6-4-13)21-28-12(10-32-21)7-11-1-2-15(24)16(25)8-11/h1-2,8-10,13H,3-7H2
InChIKeyWUDUGSXOEZSJNL-UHFFFAOYSA-N
MW628.31 g/mol
LogP6.26
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole (PubChem CID 87465573) has the molecular formula C21H16Br2F4N2O2S2 and a molecular weight of 628.31 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole
PubChem CID87465573
Molecular FormulaC21H16Br2F4N2O2S2
Molecular Weight628.31 g/mol
Exact Mass625.90
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(Cc3ccc(F)c(F)c3)cs2)CC1
InChIInChI=1S/C21H16Br2F4N2O2S2/c22-14-9-17(26)18(23)20(19(14)27)33(30,31)13-3-5-29(6-4-13)21-28-12(10-32-21)7-11-1-2-15(24)16(25)8-11/h1-2,8-10,13H,3-7H2
InChIKeyWUDUGSXOEZSJNL-UHFFFAOYSA-N
XLogP6.26
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.31
LogP ≤ 56.26
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-[(3,4-difluorophenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole (CID 87465573) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole is O=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(Cc3ccc(F)c(F)c3)cs2)CC1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole?
The InChIKey is WUDUGSXOEZSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2F4N2O2S2/c22-14-9-17(26)18(23)20(19(14)27)33(30,31)13-3-5-29(6-4-13)21-28-12(10-32-21)7-11-1-2-15(24)16(25)8-11/h1-2,8-10,13H,3-7H2.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole has a molecular weight of 628.31 g/mol, XLogP of 6.26, 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-[(3,4-difluorophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87465573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).