3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one

C21H30FN3OS — CID 58511879

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(F)ccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H30FN3OS/c22-17-8-9-19-20(16-17)27-21(26)25(19)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeySAQHBLFOCZKWMT-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.93
Rot. Bonds6

About 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one (PubChem CID 58511879) has the molecular formula C21H30FN3OS and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one
PubChem CID58511879
Molecular FormulaC21H30FN3OS
Molecular Weight391.56 g/mol
Exact Mass391.21
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(F)ccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H30FN3OS/c22-17-8-9-19-20(16-17)27-21(26)25(19)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeySAQHBLFOCZKWMT-UHFFFAOYSA-N
XLogP3.93
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one (CID 58511879) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one is O=c1sc2cc(F)ccc2n1CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one?
The InChIKey is SAQHBLFOCZKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3OS/c22-17-8-9-19-20(16-17)27-21(26)25(19)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one has a molecular weight of 391.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazol-2-one is sourced from PubChem (CID 58511879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).