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

C22H20Br2F2N2O3S2 — CID 87465725

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1ccccc1Cc1csc(N2CCC(S(=O)(=O)c3c(F)c(Br)cc(F)c3Br)CC2)n1
InChIInChI=1S/C22H20Br2F2N2O3S2/c1-31-18-5-3-2-4-13(18)10-14-12-32-22(27-14)28-8-6-15(7-9-28)33(29,30)21-19(24)17(25)11-16(23)20(21)26/h2-5,11-12,15H,6-10H2,1H3
InChIKeyMIQIMZNVKKFPGG-UHFFFAOYSA-N
MW622.35 g/mol
LogP5.99
Rot. Bonds6

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole (PubChem CID 87465725) has the molecular formula C22H20Br2F2N2O3S2 and a molecular weight of 622.35 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole
PubChem CID87465725
Molecular FormulaC22H20Br2F2N2O3S2
Molecular Weight622.35 g/mol
Exact Mass619.93
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole
SMILESCOc1ccccc1Cc1csc(N2CCC(S(=O)(=O)c3c(F)c(Br)cc(F)c3Br)CC2)n1
InChIInChI=1S/C22H20Br2F2N2O3S2/c1-31-18-5-3-2-4-13(18)10-14-12-32-22(27-14)28-8-6-15(7-9-28)33(29,30)21-19(24)17(25)11-16(23)20(21)26/h2-5,11-12,15H,6-10H2,1H3
InChIKeyMIQIMZNVKKFPGG-UHFFFAOYSA-N
XLogP5.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.35
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-methoxyphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole (CID 87465725) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole is COc1ccccc1Cc1csc(N2CCC(S(=O)(=O)c3c(F)c(Br)cc(F)c3Br)CC2)n1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole?
The InChIKey is MIQIMZNVKKFPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2F2N2O3S2/c1-31-18-5-3-2-4-13(18)10-14-12-32-22(27-14)28-8-6-15(7-9-28)33(29,30)21-19(24)17(25)11-16(23)20(21)26/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole has a molecular weight of 622.35 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(2-methoxyphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87465725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).