1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione

C24H34N4O2S — CID 13232494

IUPAC1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
SMILESCCC1(CC)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1
InChIInChI=1S/C24H34N4O2S/c1-3-24(4-2)17-21(29)28(22(30)18-24)12-8-7-11-26-13-15-27(16-14-26)23-19-9-5-6-10-20(19)31-25-23/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3
InChIKeyWZYPWDYYXNYUJC-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.15
Rot. Bonds8

About 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione

1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione (PubChem CID 13232494) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
PubChem CID13232494
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
SMILESCCC1(CC)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1
InChIInChI=1S/C24H34N4O2S/c1-3-24(4-2)17-21(29)28(22(30)18-24)12-8-7-11-26-13-15-27(16-14-26)23-19-9-5-6-10-20(19)31-25-23/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3
InChIKeyWZYPWDYYXNYUJC-UHFFFAOYSA-N
XLogP4.15
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione?
The IUPAC name of 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione (CID 13232494) is 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione?
The canonical SMILES for 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione is CCC1(CC)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1.
What is the InChIKey of 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione?
The InChIKey is WZYPWDYYXNYUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-3-24(4-2)17-21(29)28(22(30)18-24)12-8-7-11-26-13-15-27(16-14-26)23-19-9-5-6-10-20(19)31-25-23/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3.
What are the key properties of 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione?
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione has a molecular weight of 442.63 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione is sourced from PubChem (CID 13232494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).