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

C23H35N3OS — CID 24807086

IUPAC3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H35N3OS/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2
InChIKeyUZTWFCZMLAYKQA-UHFFFAOYSA-N
MW401.62 g/mol
LogP4.57
Rot. Bonds8

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

3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one (PubChem CID 24807086) has the molecular formula C23H35N3OS and a molecular weight of 401.62 g/mol. Its IUPAC name is 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
PubChem CID24807086
Molecular FormulaC23H35N3OS
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC Name3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H35N3OS/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2
InChIKeyUZTWFCZMLAYKQA-UHFFFAOYSA-N
XLogP4.57
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.57
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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Related Compounds

3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 24807084
1-(10H-Phenothiazin-10-yl)-2-(pyrrolidin-1-yl)ethan-1-one
CID 114337
3-Benzyl-2(3H)-benzothiazolone
CID 853901
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(4-(4-Cyclohexylpiperazin-1-yl)pentyl)-6-flourobenzo[d]thiazol-2(3h)-one
CID 58511937
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510
3-Methyl-6-[2-(4-phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10522029
3-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713589
3-[6-(4-Phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
CID 118713682
3-[7-(4-Phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one
CID 118713686

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one (CID 24807086) is 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
The InChIKey is UZTWFCZMLAYKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3OS/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2.
What are the key properties of 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one has a molecular weight of 401.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclohexylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 24807086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).