6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

C17H16BrFN4OS — CID 66797338

IUPAC6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cc(Br)cc2sc(N3CCNCC3COc3cccnc3)nc12
InChIInChI=1S/C17H16BrFN4OS/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13/h1-3,6-7,9,12,21H,4-5,8,10H2
InChIKeyCHDXRQAPJOCKSI-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.45
Rot. Bonds4

About 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 66797338) has the molecular formula C17H16BrFN4OS and a molecular weight of 423.31 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID66797338
Molecular FormulaC17H16BrFN4OS
Molecular Weight423.31 g/mol
Exact Mass422.02
IUPAC Name6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cc(Br)cc2sc(N3CCNCC3COc3cccnc3)nc12
InChIInChI=1S/C17H16BrFN4OS/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13/h1-3,6-7,9,12,21H,4-5,8,10H2
InChIKeyCHDXRQAPJOCKSI-UHFFFAOYSA-N
XLogP3.45
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
CID 66796615
5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
CID 66797139
6,7-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 66796614
4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 66797353
6-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole
CID 66797247
methyl 2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 59671484
6-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole
CID 66797287
5-chloro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole
CID 59671539
2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole
CID 66797360
6-methyl-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzoxazole
CID 66796479
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878117
N-(2-fluorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796663

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (CID 66797338) is 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is Fc1cc(Br)cc2sc(N3CCNCC3COc3cccnc3)nc12.
What is the InChIKey of 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is CHDXRQAPJOCKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4OS/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13/h1-3,6-7,9,12,21H,4-5,8,10H2.
What are the key properties of 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 423.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66797338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).