2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide

C22H27N4OS+ — CID 7631874

IUPAC2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide
SMILESCC1(C)CC(NC(=O)c2cccnc2-c2nc3ccccc3s2)CC(C)(C)[NH2+]1
InChIInChI=1S/C22H26N4OS/c1-21(2)12-14(13-22(3,4)26-21)24-19(27)15-8-7-11-23-18(15)20-25-16-9-5-6-10-17(16)28-20/h5-11,14,26H,12-13H2,1-4H3,(H,24,27)/p+1
InChIKeyOTOXKMKGTNYIBY-UHFFFAOYSA-O
MW395.55 g/mol
LogP3.37
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide

2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide (PubChem CID 7631874) has the molecular formula C22H27N4OS+ and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide
PubChem CID7631874
Molecular FormulaC22H27N4OS+
Molecular Weight395.55 g/mol
Exact Mass395.19
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide
SMILESCC1(C)CC(NC(=O)c2cccnc2-c2nc3ccccc3s2)CC(C)(C)[NH2+]1
InChIInChI=1S/C22H26N4OS/c1-21(2)12-14(13-22(3,4)26-21)24-19(27)15-8-7-11-23-18(15)20-25-16-9-5-6-10-17(16)28-20/h5-11,14,26H,12-13H2,1-4H3,(H,24,27)/p+1
InChIKeyOTOXKMKGTNYIBY-UHFFFAOYSA-O
XLogP3.37
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide (CID 7631874) is 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide is CC1(C)CC(NC(=O)c2cccnc2-c2nc3ccccc3s2)CC(C)(C)[NH2+]1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide?
The InChIKey is OTOXKMKGTNYIBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4OS/c1-21(2)12-14(13-22(3,4)26-21)24-19(27)15-8-7-11-23-18(15)20-25-16-9-5-6-10-17(16)28-20/h5-11,14,26H,12-13H2,1-4H3,(H,24,27)/p+1.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide?
2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 7631874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).