2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde

C15H19N3OS — CID 59588793

IUPAC2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
SMILESCC(C)N1CCN(c2nc3cc(C=O)ccc3s2)CC1
InChIInChI=1S/C15H19N3OS/c1-11(2)17-5-7-18(8-6-17)15-16-13-9-12(10-19)3-4-14(13)20-15/h3-4,9-11H,5-8H2,1-2H3
InChIKeyIYQAOHIWWHNBLI-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.64
Rot. Bonds3

About 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde

2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde (PubChem CID 59588793) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
PubChem CID59588793
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
SMILESCC(C)N1CCN(c2nc3cc(C=O)ccc3s2)CC1
InChIInChI=1S/C15H19N3OS/c1-11(2)17-5-7-18(8-6-17)15-16-13-9-12(10-19)3-4-14(13)20-15/h3-4,9-11H,5-8H2,1-2H3
InChIKeyIYQAOHIWWHNBLI-UHFFFAOYSA-N
XLogP2.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methanamine
CID 59588801
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde
CID 59588794
4-[[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]morpholine
CID 23728822
5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 164933931
2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde
CID 82402688
4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzaldehyde
CID 87286041
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413
2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine
CID 82373389
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperazin-2-one
CID 166260361
4-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 79393186
4-fluorobenzaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 142810039
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde?
The IUPAC name of 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde (CID 59588793) is 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde is CC(C)N1CCN(c2nc3cc(C=O)ccc3s2)CC1.
What is the InChIKey of 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde?
The InChIKey is IYQAOHIWWHNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11(2)17-5-7-18(8-6-17)15-16-13-9-12(10-19)3-4-14(13)20-15/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde?
2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde has a molecular weight of 289.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde is sourced from PubChem (CID 59588793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).