2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine

C21H25FN4OS — CID 70186464

IUPAC2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine
SMILESCCOc1ccccc1N1CCN(CC(N)c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H25FN4OS/c1-2-27-19-6-4-3-5-18(19)26-11-9-25(10-12-26)14-16(23)21-24-17-8-7-15(22)13-20(17)28-21/h3-8,13,16H,2,9-12,14,23H2,1H3
InChIKeyDTEJWGXOPAVRKJ-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.66
Rot. Bonds6

About 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine (PubChem CID 70186464) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine
PubChem CID70186464
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine
SMILESCCOc1ccccc1N1CCN(CC(N)c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H25FN4OS/c1-2-27-19-6-4-3-5-18(19)26-11-9-25(10-12-26)14-16(23)21-24-17-8-7-15(22)13-20(17)28-21/h3-8,13,16H,2,9-12,14,23H2,1H3
InChIKeyDTEJWGXOPAVRKJ-UHFFFAOYSA-N
XLogP3.66
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine?
The IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine (CID 70186464) is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine is CCOc1ccccc1N1CCN(CC(N)c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine?
The InChIKey is DTEJWGXOPAVRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-2-27-19-6-4-3-5-18(19)26-11-9-25(10-12-26)14-16(23)21-24-17-8-7-15(22)13-20(17)28-21/h3-8,13,16H,2,9-12,14,23H2,1H3.
What are the key properties of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine?
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine has a molecular weight of 400.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine is sourced from PubChem (CID 70186464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).