N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride

C21H24ClF2N3OS2 — CID 44931730

IUPACN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
SMILESCN(C)CCCN(C(=O)CCSc1ccc(F)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C21H23F2N3OS2.ClH/c1-25(2)11-3-12-26(21-24-18-9-6-16(23)14-19(18)29-21)20(27)10-13-28-17-7-4-15(22)5-8-17;/h4-9,14H,3,10-13H2,1-2H3;1H
InChIKeyVKYHJYADJGKXNM-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.46
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44931730) has the molecular formula C21H24ClF2N3OS2 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
PubChem CID44931730
Molecular FormulaC21H24ClF2N3OS2
Molecular Weight472.03 g/mol
Exact Mass471.10
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
SMILESCN(C)CCCN(C(=O)CCSc1ccc(F)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C21H23F2N3OS2.ClH/c1-25(2)11-3-12-26(21-24-18-9-6-16(23)14-19(18)29-21)20(27)10-13-28-17-7-4-15(22)5-8-17;/h4-9,14H,3,10-13H2,1-2H3;1H
InChIKeyVKYHJYADJGKXNM-UHFFFAOYSA-N
XLogP5.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931732
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937829
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 41026099
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 25321946
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44931731
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41016505
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44937731
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026074
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931833
3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 43965482

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride (CID 44931730) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride is CN(C)CCCN(C(=O)CCSc1ccc(F)cc1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is VKYHJYADJGKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS2.ClH/c1-25(2)11-3-12-26(21-24-18-9-6-16(23)14-19(18)29-21)20(27)10-13-28-17-7-4-15(22)5-8-17;/h4-9,14H,3,10-13H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44931730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).