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

C21H25ClFN3OS2 — CID 44931731

IUPACN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCc1ccc(SCC(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C21H24FN3OS2.ClH/c1-15-5-8-17(9-6-15)27-14-20(26)25(12-4-11-24(2)3)21-23-18-10-7-16(22)13-19(18)28-21;/h5-10,13H,4,11-12,14H2,1-3H3;1H
InChIKeyGQJXVOPYNXEPMF-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.24
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride (PubChem CID 44931731) has the molecular formula C21H25ClFN3OS2 and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
PubChem CID44931731
Molecular FormulaC21H25ClFN3OS2
Molecular Weight454.04 g/mol
Exact Mass453.11
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCc1ccc(SCC(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C21H24FN3OS2.ClH/c1-15-5-8-17(9-6-15)27-14-20(26)25(12-4-11-24(2)3)21-23-18-10-7-16(22)13-19(18)28-21;/h5-10,13H,4,11-12,14H2,1-3H3;1H
InChIKeyGQJXVOPYNXEPMF-UHFFFAOYSA-N
XLogP5.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.24
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)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931730
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026074
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947274
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937829
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44927578
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7577036
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18576539
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride (CID 44931731) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride is Cc1ccc(SCC(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is GQJXVOPYNXEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS2.ClH/c1-15-5-8-17(9-6-15)27-14-20(26)25(12-4-11-24(2)3)21-23-18-10-7-16(22)13-19(18)28-21;/h5-10,13H,4,11-12,14H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 454.04 g/mol, XLogP of 5.24, 8 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)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 44931731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).