1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium

C21H31N6OS+3 — CID 11861186

IUPAC1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium
SMILESCCCC1=NN(c2nc3ccccc3s2)C(=O)[C@@H]1/C(C)=[NH+]/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C21H28N6OS/c1-3-6-17-19(15(2)23-11-14-26-12-9-22-10-13-26)20(28)27(25-17)21-24-16-7-4-5-8-18(16)29-21/h4-5,7-8,19,22H,3,6,9-14H2,1-2H3/p+3/b23-15+/t19-/m1/s1
InChIKeySNNGHNQYNNBKHK-SYVPYPDPSA-Q
MW415.59 g/mol
LogP-1.58
Rot. Bonds7

About 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium

1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium (PubChem CID 11861186) has the molecular formula C21H31N6OS+3 and a molecular weight of 415.59 g/mol. Its IUPAC name is 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium.

Molecular Properties

Compound Name1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium
PubChem CID11861186
Molecular FormulaC21H31N6OS+3
Molecular Weight415.59 g/mol
Exact Mass415.23
IUPAC Name1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium
SMILESCCCC1=NN(c2nc3ccccc3s2)C(=O)[C@@H]1/C(C)=[NH+]/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C21H28N6OS/c1-3-6-17-19(15(2)23-11-14-26-12-9-22-10-13-26)20(28)27(25-17)21-24-16-7-4-5-8-18(16)29-21/h4-5,7-8,19,22H,3,6,9-14H2,1-2H3/p+3/b23-15+/t19-/m1/s1
InChIKeySNNGHNQYNNBKHK-SYVPYPDPSA-Q
XLogP-1.58
TPSA80.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
CID 11898517
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7366158
2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
CID 9498532
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624652
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate
CID 11893884
2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135728107
2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 3537568
2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one
CID 6995765

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium?
The IUPAC name of 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium (CID 11861186) is 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium.
What is the SMILES notation for 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium?
The canonical SMILES for 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium is CCCC1=NN(c2nc3ccccc3s2)C(=O)[C@@H]1/C(C)=[NH+]/CC[NH+]1CC[NH2+]CC1.
What is the InChIKey of 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium?
The InChIKey is SNNGHNQYNNBKHK-SYVPYPDPSA-Q. The full InChI is InChI=1S/C21H28N6OS/c1-3-6-17-19(15(2)23-11-14-26-12-9-22-10-13-26)20(28)27(25-17)21-24-16-7-4-5-8-18(16)29-21/h4-5,7-8,19,22H,3,6,9-14H2,1-2H3/p+3/b23-15+/t19-/m1/s1.
What are the key properties of 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium?
1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium has a molecular weight of 415.59 g/mol, XLogP of -1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium is sourced from PubChem (CID 11861186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).