2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide

C22H28BrFN4OS — CID 70186896

IUPAC2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide
SMILESBr.CC(C)Oc1ccccc1N1CCN(C(N)Cc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H27FN4OS.BrH/c1-15(2)28-19-6-4-3-5-18(19)26-9-11-27(12-10-26)21(24)14-22-25-17-8-7-16(23)13-20(17)29-22;/h3-8,13,15,21H,9-12,14,24H2,1-2H3;1H
InChIKeyVPYGSMPVXHFRDA-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.45
Rot. Bonds6

About 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide

2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide (PubChem CID 70186896) has the molecular formula C22H28BrFN4OS and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide.

Molecular Properties

Compound Name2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide
PubChem CID70186896
Molecular FormulaC22H28BrFN4OS
Molecular Weight495.46 g/mol
Exact Mass494.12
IUPAC Name2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide
SMILESBr.CC(C)Oc1ccccc1N1CCN(C(N)Cc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H27FN4OS.BrH/c1-15(2)28-19-6-4-3-5-18(19)26-9-11-27(12-10-26)21(24)14-22-25-17-8-7-16(23)13-20(17)29-22;/h3-8,13,15,21H,9-12,14,24H2,1-2H3;1H
InChIKeyVPYGSMPVXHFRDA-UHFFFAOYSA-N
XLogP4.45
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide?
The IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide (CID 70186896) is 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide.
What is the SMILES notation for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide?
The canonical SMILES for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide is Br.CC(C)Oc1ccccc1N1CCN(C(N)Cc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide?
The InChIKey is VPYGSMPVXHFRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4OS.BrH/c1-15(2)28-19-6-4-3-5-18(19)26-9-11-27(12-10-26)21(24)14-22-25-17-8-7-16(23)13-20(17)29-22;/h3-8,13,15,21H,9-12,14,24H2,1-2H3;1H.
What are the key properties of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide?
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide has a molecular weight of 495.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethanamine;hydrobromide is sourced from PubChem (CID 70186896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).