5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole

C17H24FN3S — CID 177310039

IUPAC5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole
SMILESCC[C@H]1CN(C(C)c2ccc3scnc3c2F)[C@H](CC)CN1
InChIInChI=1S/C17H24FN3S/c1-4-12-9-21(13(5-2)8-19-12)11(3)14-6-7-15-17(16(14)18)20-10-22-15/h6-7,10-13,19H,4-5,8-9H2,1-3H3/t11?,12-,13+/m0/s1
InChIKeyKFZOBXINNMDFED-LWNNLKQOSA-N
MW321.47 g/mol
LogP3.96
Rot. Bonds4

About 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole

5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole (PubChem CID 177310039) has the molecular formula C17H24FN3S and a molecular weight of 321.47 g/mol. Its IUPAC name is 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole
PubChem CID177310039
Molecular FormulaC17H24FN3S
Molecular Weight321.47 g/mol
Exact Mass321.17
IUPAC Name5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole
SMILESCC[C@H]1CN(C(C)c2ccc3scnc3c2F)[C@H](CC)CN1
InChIInChI=1S/C17H24FN3S/c1-4-12-9-21(13(5-2)8-19-12)11(3)14-6-7-15-17(16(14)18)20-10-22-15/h6-7,10-13,19H,4-5,8-9H2,1-3H3/t11?,12-,13+/m0/s1
InChIKeyKFZOBXINNMDFED-LWNNLKQOSA-N
XLogP3.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole?
The IUPAC name of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole (CID 177310039) is 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole is CC[C@H]1CN(C(C)c2ccc3scnc3c2F)[C@H](CC)CN1.
What is the InChIKey of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole?
The InChIKey is KFZOBXINNMDFED-LWNNLKQOSA-N. The full InChI is InChI=1S/C17H24FN3S/c1-4-12-9-21(13(5-2)8-19-12)11(3)14-6-7-15-17(16(14)18)20-10-22-15/h6-7,10-13,19H,4-5,8-9H2,1-3H3/t11?,12-,13+/m0/s1.
What are the key properties of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole?
5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole has a molecular weight of 321.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 177310039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).