N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride

C20H20ClFN4OS2 — CID 12006028

IUPACN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H19FN4OS2.ClH/c1-24(2)10-5-11-25(20-23-15-9-8-13(21)12-17(15)28-20)19(26)18-22-14-6-3-4-7-16(14)27-18;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
InChIKeyILKZZVXBJOPYLY-UHFFFAOYSA-N
MW450.99 g/mol
LogP5.07
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride (PubChem CID 12006028) has the molecular formula C20H20ClFN4OS2 and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride
PubChem CID12006028
Molecular FormulaC20H20ClFN4OS2
Molecular Weight450.99 g/mol
Exact Mass450.08
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H19FN4OS2.ClH/c1-24(2)10-5-11-25(20-23-15-9-8-13(21)12-17(15)28-20)19(26)18-22-14-6-3-4-7-16(14)27-18;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
InChIKeyILKZZVXBJOPYLY-UHFFFAOYSA-N
XLogP5.07
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride (CID 12006028) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride is CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride?
The InChIKey is ILKZZVXBJOPYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS2.ClH/c1-24(2)10-5-11-25(20-23-15-9-8-13(21)12-17(15)28-20)19(26)18-22-14-6-3-4-7-16(14)27-18;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride has a molecular weight of 450.99 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 12006028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).