4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide

C26H28ClN7O2S — CID 3696485

IUPAC4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
SMILESC/C(=N\CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C26H28ClN7O2S/c1-17(23-18(2)31-34(24(23)35)26-30-21-5-3-4-6-22(21)37-26)28-11-12-32-13-15-33(16-14-32)25(36)29-20-9-7-19(27)8-10-20/h3-10,31H,11-16H2,1-2H3,(H,29,36)/b28-17+
InChIKeyHZSAUJJRHJPPHK-OGLMXYFKSA-N
MW538.08 g/mol
LogP4.40
Rot. Bonds6

About 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide

4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide (PubChem CID 3696485) has the molecular formula C26H28ClN7O2S and a molecular weight of 538.08 g/mol. Its IUPAC name is 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
PubChem CID3696485
Molecular FormulaC26H28ClN7O2S
Molecular Weight538.08 g/mol
Exact Mass537.17
IUPAC Name4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
SMILESC/C(=N\CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C26H28ClN7O2S/c1-17(23-18(2)31-34(24(23)35)26-30-21-5-3-4-6-22(21)37-26)28-11-12-32-13-15-33(16-14-32)25(36)29-20-9-7-19(27)8-10-20/h3-10,31H,11-16H2,1-2H3,(H,29,36)/b28-17+
InChIKeyHZSAUJJRHJPPHK-OGLMXYFKSA-N
XLogP4.40
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.08
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide (CID 3696485) is 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide is C/C(=N\CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is HZSAUJJRHJPPHK-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-17(23-18(2)31-34(24(23)35)26-30-21-5-3-4-6-22(21)37-26)28-11-12-32-13-15-33(16-14-32)25(36)29-20-9-7-19(27)8-10-20/h3-10,31H,11-16H2,1-2H3,(H,29,36)/b28-17+.
What are the key properties of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 538.08 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3696485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).