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

C23H22Br2F2N2O2S2 — CID 87465894

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1
InChIInChI=1S/C23H22Br2F2N2O2S2/c1-13-7-14(2)9-15(8-13)10-16-12-32-23(28-16)29-5-3-17(4-6-29)33(30,31)22-20(25)19(26)11-18(24)21(22)27/h7-9,11-12,17H,3-6,10H2,1-2H3
InChIKeyVAAKBWXQBOSMJJ-UHFFFAOYSA-N
MW620.38 g/mol
LogP6.60
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole (PubChem CID 87465894) has the molecular formula C23H22Br2F2N2O2S2 and a molecular weight of 620.38 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
PubChem CID87465894
Molecular FormulaC23H22Br2F2N2O2S2
Molecular Weight620.38 g/mol
Exact Mass617.95
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1
InChIInChI=1S/C23H22Br2F2N2O2S2/c1-13-7-14(2)9-15(8-13)10-16-12-32-23(28-16)29-5-3-17(4-6-29)33(30,31)22-20(25)19(26)11-18(24)21(22)27/h7-9,11-12,17H,3-6,10H2,1-2H3
InChIKeyVAAKBWXQBOSMJJ-UHFFFAOYSA-N
XLogP6.60
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 56.60
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-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole (CID 87465894) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole is Cc1cc(C)cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is VAAKBWXQBOSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2F2N2O2S2/c1-13-7-14(2)9-15(8-13)10-16-12-32-23(28-16)29-5-3-17(4-6-29)33(30,31)22-20(25)19(26)11-18(24)21(22)27/h7-9,11-12,17H,3-6,10H2,1-2H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 620.38 g/mol, XLogP of 6.60, 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-[(3,5-dimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87465894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).