[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H22BrFN4OS — CID 23146268

IUPAC[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2nc3ccc(Br)cc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22BrFN4OS/c1-14-27-22(23(32-14)15-5-8-17(26)9-6-15)24(31)30-11-3-2-4-18(30)13-21-28-19-10-7-16(25)12-20(19)29-21/h5-10,12,18H,2-4,11,13H2,1H3,(H,28,29)
InChIKeyHKKLYPMJUKSVQL-UHFFFAOYSA-N
MW513.44 g/mol
LogP6.13
Rot. Bonds4

About [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 23146268) has the molecular formula C24H22BrFN4OS and a molecular weight of 513.44 g/mol. Its IUPAC name is [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID23146268
Molecular FormulaC24H22BrFN4OS
Molecular Weight513.44 g/mol
Exact Mass512.07
IUPAC Name[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCCC2Cc2nc3ccc(Br)cc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22BrFN4OS/c1-14-27-22(23(32-14)15-5-8-17(26)9-6-15)24(31)30-11-3-2-4-18(30)13-21-28-19-10-7-16(25)12-20(19)29-21/h5-10,12,18H,2-4,11,13H2,1H3,(H,28,29)
InChIKeyHKKLYPMJUKSVQL-UHFFFAOYSA-N
XLogP6.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146391
[(2S)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67158229
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methoxy-1,3-thiazol-4-yl]methanone
CID 23146360
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
CID 23146410
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(3-methoxyphenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
CID 67157832
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10160068
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424
[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 66968232
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
CID 23146308
[(2S)-2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67157956
[(2S)-2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 25167345
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 23146268) is [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCCC2Cc2nc3ccc(Br)cc3[nH]2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is HKKLYPMJUKSVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN4OS/c1-14-27-22(23(32-14)15-5-8-17(26)9-6-15)24(31)30-11-3-2-4-18(30)13-21-28-19-10-7-16(25)12-20(19)29-21/h5-10,12,18H,2-4,11,13H2,1H3,(H,28,29).
What are the key properties of [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 513.44 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 23146268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).