1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone

C17H21BrN4OS — CID 166375113

IUPAC1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(NCc3cnc(Br)s3)cc2)CC1
InChIInChI=1S/C17H21BrN4OS/c1-13(23)22-8-6-21(7-9-22)12-14-2-4-15(5-3-14)19-10-16-11-20-17(18)24-16/h2-5,11,19H,6-10,12H2,1H3
InChIKeyFARAQKQYPFSIHW-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.18
Rot. Bonds5

About 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 166375113) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID166375113
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC Name1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(NCc3cnc(Br)s3)cc2)CC1
InChIInChI=1S/C17H21BrN4OS/c1-13(23)22-8-6-21(7-9-22)12-14-2-4-15(5-3-14)19-10-16-11-20-17(18)24-16/h2-5,11,19H,6-10,12H2,1H3
InChIKeyFARAQKQYPFSIHW-UHFFFAOYSA-N
XLogP3.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone (CID 166375113) is 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(NCc3cnc(Br)s3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is FARAQKQYPFSIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-13(23)22-8-6-21(7-9-22)12-14-2-4-15(5-3-14)19-10-16-11-20-17(18)24-16/h2-5,11,19H,6-10,12H2,1H3.
What are the key properties of 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 409.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).