[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine

C14H16BrFN4S — CID 107532169

IUPAC[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
SMILESNCc1ccc(N2CCN(c3nccs3)CC2)c(F)c1Br
InChIInChI=1S/C14H16BrFN4S/c15-12-10(9-17)1-2-11(13(12)16)19-4-6-20(7-5-19)14-18-3-8-21-14/h1-3,8H,4-7,9,17H2
InChIKeyDBJIQUMIPYOWDA-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.83
Rot. Bonds3

About [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine

[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine (PubChem CID 107532169) has the molecular formula C14H16BrFN4S and a molecular weight of 371.28 g/mol. Its IUPAC name is [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
PubChem CID107532169
Molecular FormulaC14H16BrFN4S
Molecular Weight371.28 g/mol
Exact Mass370.03
IUPAC Name[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
SMILESNCc1ccc(N2CCN(c3nccs3)CC2)c(F)c1Br
InChIInChI=1S/C14H16BrFN4S/c15-12-10(9-17)1-2-11(13(12)16)19-4-6-20(7-5-19)14-18-3-8-21-14/h1-3,8H,4-7,9,17H2
InChIKeyDBJIQUMIPYOWDA-UHFFFAOYSA-N
XLogP2.83
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 114889471
2-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 63783031
[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 107532343
2-fluoro-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]aniline
CID 60783049
[3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanol
CID 43121061
2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole
CID 107079219
[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
CID 62752365
[5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62423654
1-[3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 43110460
5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 114891210
2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107347197
[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methanamine
CID 43528572

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine?
The IUPAC name of [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine (CID 107532169) is [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine?
The canonical SMILES for [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine is NCc1ccc(N2CCN(c3nccs3)CC2)c(F)c1Br.
What is the InChIKey of [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine?
The InChIKey is DBJIQUMIPYOWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4S/c15-12-10(9-17)1-2-11(13(12)16)19-4-6-20(7-5-19)14-18-3-8-21-14/h1-3,8H,4-7,9,17H2.
What are the key properties of [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine?
[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine has a molecular weight of 371.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine is sourced from PubChem (CID 107532169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).