3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C28H28BrF3N4O2S2 — CID 16747438

IUPAC3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESCC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)sc2Br)c1
InChIInChI=1S/C28H28BrF3N4O2S2/c1-27(2,3)18-12-17(13-19(14-18)40-28(30,31)32)23-24(29)39-25(34-23)16-8-10-35(11-9-16)22(37)15-36-21-7-5-4-6-20(21)33-26(36)38/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,33,38)
InChIKeyQMFPACQRCXCKHK-UHFFFAOYSA-N
MW653.59 g/mol
LogP7.53
Rot. Bonds5

About 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 16747438) has the molecular formula C28H28BrF3N4O2S2 and a molecular weight of 653.59 g/mol. Its IUPAC name is 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
PubChem CID16747438
Molecular FormulaC28H28BrF3N4O2S2
Molecular Weight653.59 g/mol
Exact Mass652.08
IUPAC Name3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESCC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)sc2Br)c1
InChIInChI=1S/C28H28BrF3N4O2S2/c1-27(2,3)18-12-17(13-19(14-18)40-28(30,31)32)23-24(29)39-25(34-23)16-8-10-35(11-9-16)22(37)15-36-21-7-5-4-6-20(21)33-26(36)38/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,33,38)
InChIKeyQMFPACQRCXCKHK-UHFFFAOYSA-N
XLogP7.53
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.59
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 16747438) is 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)sc2Br)c1.
What is the InChIKey of 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The InChIKey is QMFPACQRCXCKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrF3N4O2S2/c1-27(2,3)18-12-17(13-19(14-18)40-28(30,31)32)23-24(29)39-25(34-23)16-8-10-35(11-9-16)22(37)15-36-21-7-5-4-6-20(21)33-26(36)38/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,33,38).
What are the key properties of 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 653.59 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16747438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).