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

C23H29N3OS — CID 118713682

IUPAC3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H29N3OS/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/h3-7,10-13H,1-2,8-9,14-19H2
InChIKeyDKEWOXIDURQEIM-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.45
Rot. Bonds8

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

3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one (PubChem CID 118713682) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
PubChem CID118713682
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H29N3OS/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/h3-7,10-13H,1-2,8-9,14-19H2
InChIKeyDKEWOXIDURQEIM-UHFFFAOYSA-N
XLogP4.45
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.45
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-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one (CID 118713682) is 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
The InChIKey is DKEWOXIDURQEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/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/h3-7,10-13H,1-2,8-9,14-19H2.
What are the key properties of 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one?
3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one has a molecular weight of 395.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118713682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).