2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione

C24H26N4O2S — CID 10873758

IUPAC2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(CCN2CCN(c3nsc4ccccc34)CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H26N4O2S/c1-24(2)19-9-5-3-7-17(19)22(29)28(23(24)30)16-13-26-11-14-27(15-12-26)21-18-8-4-6-10-20(18)31-25-21/h3-10H,11-16H2,1-2H3
InChIKeyVGJLNDMZKZPSKA-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione

2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 10873758) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
PubChem CID10873758
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(CCN2CCN(c3nsc4ccccc34)CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H26N4O2S/c1-24(2)19-9-5-3-7-17(19)22(29)28(23(24)30)16-13-26-11-14-27(15-12-26)21-18-8-4-6-10-20(18)31-25-21/h3-10H,11-16H2,1-2H3
InChIKeyVGJLNDMZKZPSKA-UHFFFAOYSA-N
XLogP3.38
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione (CID 10873758) is 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(CCN2CCN(c3nsc4ccccc34)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is VGJLNDMZKZPSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-24(2)19-9-5-3-7-17(19)22(29)28(23(24)30)16-13-26-11-14-27(15-12-26)21-18-8-4-6-10-20(18)31-25-21/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 434.57 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 10873758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).