3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one

C19H27N3OS — CID 24806898

IUPAC3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H27N3OS/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2
InChIKeyDIBZOKFDPDYODL-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.01
Rot. Bonds4

About 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one

3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one (PubChem CID 24806898) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
PubChem CID24806898
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H27N3OS/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2
InChIKeyDIBZOKFDPDYODL-UHFFFAOYSA-N
XLogP3.01
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one (CID 24806898) is 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is DIBZOKFDPDYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2.
What are the key properties of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 345.51 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 24806898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).