3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one

C24H31N3OS — CID 118713686

IUPAC3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H31N3OS/c28-24-27(22-13-7-8-14-23(22)29-24)16-10-3-1-2-9-15-25-17-19-26(20-18-25)21-11-5-4-6-12-21/h4-8,11-14H,1-3,9-10,15-20H2
InChIKeyBTWVUAHQSYTQBK-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.84
Rot. Bonds9

About 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one

3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one (PubChem CID 118713686) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one
PubChem CID118713686
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H31N3OS/c28-24-27(22-13-7-8-14-23(22)29-24)16-10-3-1-2-9-15-25-17-19-26(20-18-25)21-11-5-4-6-12-21/h4-8,11-14H,1-3,9-10,15-20H2
InChIKeyBTWVUAHQSYTQBK-UHFFFAOYSA-N
XLogP4.84
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one (CID 118713686) is 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one?
The InChIKey is BTWVUAHQSYTQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c28-24-27(22-13-7-8-14-23(22)29-24)16-10-3-1-2-9-15-25-17-19-26(20-18-25)21-11-5-4-6-12-21/h4-8,11-14H,1-3,9-10,15-20H2.
What are the key properties of 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one?
3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one has a molecular weight of 409.60 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).