2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde

C15H17N3OS — CID 59588794

IUPAC2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCN(C4CC4)CC3)sc2c1
InChIInChI=1S/C15H17N3OS/c19-10-11-1-4-13-14(9-11)20-15(16-13)18-7-5-17(6-8-18)12-2-3-12/h1,4,9-10,12H,2-3,5-8H2
InChIKeyXTQOQWUNQFCRIF-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.39
Rot. Bonds3

About 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde

2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde (PubChem CID 59588794) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde
PubChem CID59588794
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCN(C4CC4)CC3)sc2c1
InChIInChI=1S/C15H17N3OS/c19-10-11-1-4-13-14(9-11)20-15(16-13)18-7-5-17(6-8-18)12-2-3-12/h1,4,9-10,12H,2-3,5-8H2
InChIKeyXTQOQWUNQFCRIF-UHFFFAOYSA-N
XLogP2.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.39
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-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
CID 59588793
6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 172901090
3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide
CID 59588791
2-[(3aR,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-1,3-benzothiazole-6-carbaldehyde
CID 89017782
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 56810040
4-cyclopropyl-2-(4-cyclopropylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63915627
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
2-piperidin-4-yl-1,3-benzothiazole-6-carbaldehyde
CID 169226523
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde (CID 59588794) is 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde is O=Cc1ccc2nc(N3CCN(C4CC4)CC3)sc2c1.
What is the InChIKey of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is XTQOQWUNQFCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-10-11-1-4-13-14(9-11)20-15(16-13)18-7-5-17(6-8-18)12-2-3-12/h1,4,9-10,12H,2-3,5-8H2.
What are the key properties of 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde?
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 287.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 59588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).