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

C17H25N3S — CID 177310021

IUPAC5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole
SMILESCC[C@H]1CN(C(C)c2ccc3nscc3c2)[C@H](CC)CN1
InChIInChI=1S/C17H25N3S/c1-4-15-10-20(16(5-2)9-18-15)12(3)13-6-7-17-14(8-13)11-21-19-17/h6-8,11-12,15-16,18H,4-5,9-10H2,1-3H3/t12?,15-,16+/m0/s1
InChIKeyQBKACJXXOWZQGA-FFPFEORLSA-N
MW303.48 g/mol
LogP3.82
Rot. Bonds4

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

5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole (PubChem CID 177310021) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole.

Molecular Properties

Compound Name5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole
PubChem CID177310021
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole
SMILESCC[C@H]1CN(C(C)c2ccc3nscc3c2)[C@H](CC)CN1
InChIInChI=1S/C17H25N3S/c1-4-15-10-20(16(5-2)9-18-15)12(3)13-6-7-17-14(8-13)11-21-19-17/h6-8,11-12,15-16,18H,4-5,9-10H2,1-3H3/t12?,15-,16+/m0/s1
InChIKeyQBKACJXXOWZQGA-FFPFEORLSA-N
XLogP3.82
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.82
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]-2,1-benzothiazole?
The IUPAC name of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole (CID 177310021) is 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole.
What is the SMILES notation for 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole?
The canonical SMILES for 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole is CC[C@H]1CN(C(C)c2ccc3nscc3c2)[C@H](CC)CN1.
What is the InChIKey of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole?
The InChIKey is QBKACJXXOWZQGA-FFPFEORLSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-15-10-20(16(5-2)9-18-15)12(3)13-6-7-17-14(8-13)11-21-19-17/h6-8,11-12,15-16,18H,4-5,9-10H2,1-3H3/t12?,15-,16+/m0/s1.
What are the key properties of 5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole?
5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole has a molecular weight of 303.48 g/mol, XLogP of 3.82, 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]-2,1-benzothiazole is sourced from PubChem (CID 177310021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).