N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

C19H23N4O2S2+ — CID 9023748

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESO=S(=O)(c1ccc(NCCc2nc3ccccc3s2)[nH+]c1)N1CCCCC1
InChIInChI=1S/C19H22N4O2S2/c24-27(25,23-12-4-1-5-13-23)15-8-9-18(21-14-15)20-11-10-19-22-16-6-2-3-7-17(16)26-19/h2-3,6-9,14H,1,4-5,10-13H2,(H,20,21)/p+1
InChIKeyHPIOLKJYUAMKKD-UHFFFAOYSA-O
MW403.55 g/mol
LogP2.94
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 9023748) has the molecular formula C19H23N4O2S2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
PubChem CID9023748
Molecular FormulaC19H23N4O2S2+
Molecular Weight403.55 g/mol
Exact Mass403.13
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESO=S(=O)(c1ccc(NCCc2nc3ccccc3s2)[nH+]c1)N1CCCCC1
InChIInChI=1S/C19H22N4O2S2/c24-27(25,23-12-4-1-5-13-23)15-8-9-18(21-14-15)20-11-10-19-22-16-6-2-3-7-17(16)26-19/h2-3,6-9,14H,1,4-5,10-13H2,(H,20,21)/p+1
InChIKeyHPIOLKJYUAMKKD-UHFFFAOYSA-O
XLogP2.94
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9023744
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 9023745
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
CID 46823827
N-[(2-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9281567
4-(1,3-benzothiazol-2-yl)-N-(2-piperidin-1-ylsulfonylphenyl)butanamide
CID 55920587
N-[(4-methoxyphenyl)methyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9282043
N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9251559
N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 38901679
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9023742

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (CID 9023748) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is O=S(=O)(c1ccc(NCCc2nc3ccccc3s2)[nH+]c1)N1CCCCC1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is HPIOLKJYUAMKKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O2S2/c24-27(25,23-12-4-1-5-13-23)15-8-9-18(21-14-15)20-11-10-19-22-16-6-2-3-7-17(16)26-19/h2-3,6-9,14H,1,4-5,10-13H2,(H,20,21)/p+1.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 403.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 9023748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).