N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine

C18H21N4O3S2+ — CID 9023744

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
SMILESO=S(=O)(c1ccc(NCCc2nc3ccccc3s2)[nH+]c1)N1CCOCC1
InChIInChI=1S/C18H20N4O3S2/c23-27(24,22-9-11-25-12-10-22)14-5-6-17(20-13-14)19-8-7-18-21-15-3-1-2-4-16(15)26-18/h1-6,13H,7-12H2,(H,19,20)/p+1
InChIKeyVCZDGCAKKYBEOD-UHFFFAOYSA-O
MW405.53 g/mol
LogP1.79
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 9023744) has the molecular formula C18H21N4O3S2+ and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
PubChem CID9023744
Molecular FormulaC18H21N4O3S2+
Molecular Weight405.53 g/mol
Exact Mass405.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
SMILESO=S(=O)(c1ccc(NCCc2nc3ccccc3s2)[nH+]c1)N1CCOCC1
InChIInChI=1S/C18H20N4O3S2/c23-27(24,22-9-11-25-12-10-22)14-5-6-17(20-13-14)19-8-7-18-21-15-3-1-2-4-16(15)26-18/h1-6,13H,7-12H2,(H,19,20)/p+1
InChIKeyVCZDGCAKKYBEOD-UHFFFAOYSA-O
XLogP1.79
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9023748
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 9023745
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
CID 9024165
N-(3-morpholin-4-ium-4-ylpropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9280285
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 8565448
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]quinoxalin-2-amine
CID 108775153
N-(3-cyclohexyloxypropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9025296
5-morpholin-4-ylsulfonyl-N-[(1S)-1-thiophen-2-ylethyl]pyridin-1-ium-2-amine
CID 9109319
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
CID 1252182

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine (CID 9023744) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine is O=S(=O)(c1ccc(NCCc2nc3ccccc3s2)[nH+]c1)N1CCOCC1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is VCZDGCAKKYBEOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O3S2/c23-27(24,22-9-11-25-12-10-22)14-5-6-17(20-13-14)19-8-7-18-21-15-3-1-2-4-16(15)26-18/h1-6,13H,7-12H2,(H,19,20)/p+1.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 405.53 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 9023744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).