2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine

C21H20N4O2S2 — CID 123689028

IUPAC2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine
SMILESNc1cc(-c2ccc3scnc3c2)nc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C21H20N4O2S2/c22-17-12-19(14-4-7-21-20(10-14)23-13-28-21)24-18-6-5-15(11-16(17)18)29(26,27)25-8-2-1-3-9-25/h4-7,10-13H,1-3,8-9H2,(H2,22,24)
InChIKeyNURQEJKIZYJDKX-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.27
Rot. Bonds3

About 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine

2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine (PubChem CID 123689028) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine
PubChem CID123689028
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine
SMILESNc1cc(-c2ccc3scnc3c2)nc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C21H20N4O2S2/c22-17-12-19(14-4-7-21-20(10-14)23-13-28-21)24-18-6-5-15(11-16(17)18)29(26,27)25-8-2-1-3-9-25/h4-7,10-13H,1-3,8-9H2,(H2,22,24)
InChIKeyNURQEJKIZYJDKX-UHFFFAOYSA-N
XLogP4.27
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine
CID 123847857
6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 3969586
3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylic acid
CID 4083981
6-pyrrolidin-1-ylsulfonyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 3509609
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1034342
6-(azepan-1-ylsulfonyl)-1H-benzimidazole
CID 110759998
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 4083980
2-(2-methoxy-5-methylphenyl)-6-piperidin-1-ylsulfonylquinoline-4-carboxylic acid
CID 4024988
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
CID 167892269

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine (CID 123689028) is 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine is Nc1cc(-c2ccc3scnc3c2)nc2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine?
The InChIKey is NURQEJKIZYJDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c22-17-12-19(14-4-7-21-20(10-14)23-13-28-21)24-18-6-5-15(11-16(17)18)29(26,27)25-8-2-1-3-9-25/h4-7,10-13H,1-3,8-9H2,(H2,22,24).
What are the key properties of 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine?
2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine has a molecular weight of 424.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)-6-piperidin-1-ylsulfonylquinolin-4-amine is sourced from PubChem (CID 123689028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).