5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine

C15H18BrFN4S — CID 120904183

IUPAC5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCN(Cc3ccc(Br)c(F)c3)CC2)s1
InChIInChI=1S/C15H18BrFN4S/c16-13-2-1-11(7-14(13)17)9-20-3-5-21(6-4-20)10-12-8-19-15(18)22-12/h1-2,7-8H,3-6,9-10H2,(H2,18,19)
InChIKeyOWRVHRLWIVWLBY-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.94
Rot. Bonds4

About 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine

5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 120904183) has the molecular formula C15H18BrFN4S and a molecular weight of 385.31 g/mol. Its IUPAC name is 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID120904183
Molecular FormulaC15H18BrFN4S
Molecular Weight385.31 g/mol
Exact Mass384.04
IUPAC Name5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCN(Cc3ccc(Br)c(F)c3)CC2)s1
InChIInChI=1S/C15H18BrFN4S/c16-13-2-1-11(7-14(13)17)9-20-3-5-21(6-4-20)10-12-8-19-15(18)22-12/h1-2,7-8H,3-6,9-10H2,(H2,18,19)
InChIKeyOWRVHRLWIVWLBY-UHFFFAOYSA-N
XLogP2.94
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine (CID 120904183) is 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine is Nc1ncc(CN2CCN(Cc3ccc(Br)c(F)c3)CC2)s1.
What is the InChIKey of 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is OWRVHRLWIVWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4S/c16-13-2-1-11(7-14(13)17)9-20-3-5-21(6-4-20)10-12-8-19-15(18)22-12/h1-2,7-8H,3-6,9-10H2,(H2,18,19).
What are the key properties of 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine?
5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 385.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120904183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).