N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C25H26N6O2S — CID 162395850

IUPACN-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C25H26N6O2S/c1-18-20(16-26-27-23(32)17-30-21-12-6-7-13-22(21)34-25(30)33)24(29-14-8-3-9-15-29)31(28-18)19-10-4-2-5-11-19/h2,4-7,10-13,16H,3,8-9,14-15,17H2,1H3,(H,27,32)/b26-16+
InChIKeyACAHTLLEDTUTOF-WGOQTCKBSA-N
MW474.59 g/mol
LogP3.70
Rot. Bonds6

About N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 162395850) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
PubChem CID162395850
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C25H26N6O2S/c1-18-20(16-26-27-23(32)17-30-21-12-6-7-13-22(21)34-25(30)33)24(29-14-8-3-9-15-29)31(28-18)19-10-4-2-5-11-19/h2,4-7,10-13,16H,3,8-9,14-15,17H2,1H3,(H,27,32)/b26-16+
InChIKeyACAHTLLEDTUTOF-WGOQTCKBSA-N
XLogP3.70
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 162395850) is N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is ACAHTLLEDTUTOF-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-18-20(16-26-27-23(32)17-30-21-12-6-7-13-22(21)34-25(30)33)24(29-14-8-3-9-15-29)31(28-18)19-10-4-2-5-11-19/h2,4-7,10-13,16H,3,8-9,14-15,17H2,1H3,(H,27,32)/b26-16+.
What are the key properties of N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 162395850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).