4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one

C28H23BrN6O3S — CID 166347183

IUPAC4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CCN1Cc1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C28H23BrN6O3S/c29-20-9-11-22(12-10-20)35-16-21(31-32-35)15-33-13-14-34(17-26(33)36)27(37)23-6-2-1-5-19(23)18-39-28-30-24-7-3-4-8-25(24)38-28/h1-12,16H,13-15,17-18H2
InChIKeyMNSXVNLUOSPEBZ-UHFFFAOYSA-N
MW603.50 g/mol
LogP4.95
Rot. Bonds7

About 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one

4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one (PubChem CID 166347183) has the molecular formula C28H23BrN6O3S and a molecular weight of 603.50 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one
PubChem CID166347183
Molecular FormulaC28H23BrN6O3S
Molecular Weight603.50 g/mol
Exact Mass602.07
IUPAC Name4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CCN1Cc1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C28H23BrN6O3S/c29-20-9-11-22(12-10-20)35-16-21(31-32-35)15-33-13-14-34(17-26(33)36)27(37)23-6-2-1-5-19(23)18-39-28-30-24-7-3-4-8-25(24)38-28/h1-12,16H,13-15,17-18H2
InChIKeyMNSXVNLUOSPEBZ-UHFFFAOYSA-N
XLogP4.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643682
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805138

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one (CID 166347183) is 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one is O=C1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CCN1Cc1cn(-c2ccc(Br)cc2)nn1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one?
The InChIKey is MNSXVNLUOSPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O3S/c29-20-9-11-22(12-10-20)35-16-21(31-32-35)15-33-13-14-34(17-26(33)36)27(37)23-6-2-1-5-19(23)18-39-28-30-24-7-3-4-8-25(24)38-28/h1-12,16H,13-15,17-18H2.
What are the key properties of 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one?
4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one has a molecular weight of 603.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 166347183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).