2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one

C22H29N5OS — CID 135727528

IUPAC2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\C1CC(C)(C)NC(C)(C)C1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H29N5OS/c1-13(23-15-11-21(3,4)26-22(5,6)12-15)18-14(2)25-27(19(18)28)20-24-16-9-7-8-10-17(16)29-20/h7-10,15,25-26H,11-12H2,1-6H3/b23-13+
InChIKeyNIFFDOZYNWKOLE-YDZHTSKRSA-N
MW411.58 g/mol
LogP4.20
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135727528) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135727528
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\C1CC(C)(C)NC(C)(C)C1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H29N5OS/c1-13(23-15-11-21(3,4)26-22(5,6)12-15)18-14(2)25-27(19(18)28)20-24-16-9-7-8-10-17(16)29-20/h7-10,15,25-26H,11-12H2,1-6H3/b23-13+
InChIKeyNIFFDOZYNWKOLE-YDZHTSKRSA-N
XLogP4.20
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one (CID 135727528) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\C1CC(C)(C)NC(C)(C)C1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is NIFFDOZYNWKOLE-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-13(23-15-11-21(3,4)26-22(5,6)12-15)18-14(2)25-27(19(18)28)20-24-16-9-7-8-10-17(16)29-20/h7-10,15,25-26H,11-12H2,1-6H3/b23-13+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 411.58 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135727528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).