N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

C19H23N4O2S2+ — CID 8568016

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCN(Cc1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCCC2)c[nH+]1
InChIInChI=1S/C19H22N4O2S2/c1-22(14-19-21-16-7-3-4-8-17(16)26-19)18-10-9-15(13-20-18)27(24,25)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3/p+1
InChIKeyUDGBFGPEMZSQOM-UHFFFAOYSA-O
MW403.55 g/mol
LogP2.92
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 8568016) has the molecular formula C19H23N4O2S2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
PubChem CID8568016
Molecular FormulaC19H23N4O2S2+
Molecular Weight403.55 g/mol
Exact Mass403.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCN(Cc1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCCC2)c[nH+]1
InChIInChI=1S/C19H22N4O2S2/c1-22(14-19-21-16-7-3-4-8-17(16)26-19)18-10-9-15(13-20-18)27(24,25)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3/p+1
InChIKeyUDGBFGPEMZSQOM-UHFFFAOYSA-O
XLogP2.92
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide
CID 8568042
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9023748
N-[(2-fluorophenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9194973
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32622153
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41440007
N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9113349
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9195190
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
CID 26372294
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-1-one
CID 26372291
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9023744
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 39966577
N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine
CID 8567991

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (CID 8568016) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is CN(Cc1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCCC2)c[nH+]1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is UDGBFGPEMZSQOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O2S2/c1-22(14-19-21-16-7-3-4-8-17(16)26-19)18-10-9-15(13-20-18)27(24,25)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3/p+1.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 403.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 8568016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).