N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine

C21H19N3O2S2 — CID 123272248

IUPACN-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESO=S(c1ccc2nccc(Nc3ccc4scnc4c3)c2c1)C1CCOCC1
InChIInChI=1S/C21H19N3O2S2/c25-28(15-6-9-26-10-7-15)16-2-3-18-17(12-16)19(5-8-22-18)24-14-1-4-21-20(11-14)23-13-27-21/h1-5,8,11-13,15H,6-7,9-10H2,(H,22,24)
InChIKeyXEHZRLPZKPBDCI-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.87
Rot. Bonds4

About N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine

N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 123272248) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID123272248
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESO=S(c1ccc2nccc(Nc3ccc4scnc4c3)c2c1)C1CCOCC1
InChIInChI=1S/C21H19N3O2S2/c25-28(15-6-9-26-10-7-15)16-2-3-18-17(12-16)19(5-8-22-18)24-14-1-4-21-20(11-14)23-13-27-21/h1-5,8,11-13,15H,6-7,9-10H2,(H,22,24)
InChIKeyXEHZRLPZKPBDCI-UHFFFAOYSA-N
XLogP4.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine (CID 123272248) is N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine is O=S(c1ccc2nccc(Nc3ccc4scnc4c3)c2c1)C1CCOCC1.
What is the InChIKey of N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is XEHZRLPZKPBDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c25-28(15-6-9-26-10-7-15)16-2-3-18-17(12-16)19(5-8-22-18)24-14-1-4-21-20(11-14)23-13-27-21/h1-5,8,11-13,15H,6-7,9-10H2,(H,22,24).
What are the key properties of N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 409.54 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 123272248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).