1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone

C16H16BrN3O2S — CID 167757787

IUPAC1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3csc(Br)n3)CC2)cc1
InChIInChI=1S/C16H16BrN3O2S/c1-11(21)12-2-4-13(5-3-12)19-6-8-20(9-7-19)15(22)14-10-23-16(17)18-14/h2-5,10H,6-9H2,1H3
InChIKeyLFHPNAGBDYUQFZ-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.07
Rot. Bonds3

About 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 167757787) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID167757787
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3csc(Br)n3)CC2)cc1
InChIInChI=1S/C16H16BrN3O2S/c1-11(21)12-2-4-13(5-3-12)19-6-8-20(9-7-19)15(22)14-10-23-16(17)18-14/h2-5,10H,6-9H2,1H3
InChIKeyLFHPNAGBDYUQFZ-UHFFFAOYSA-N
XLogP3.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 167757787) is 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3csc(Br)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is LFHPNAGBDYUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-11(21)12-2-4-13(5-3-12)19-6-8-20(9-7-19)15(22)14-10-23-16(17)18-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 394.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-bromo-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 167757787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).