N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride

C22H27ClFN3OS2 — CID 44931753

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
SMILESCCc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(F)cc3)nc12.Cl
InChIInChI=1S/C22H26FN3OS2.ClH/c1-4-16-7-5-8-19-21(16)24-22(29-19)26(14-6-13-25(2)3)20(27)15-28-18-11-9-17(23)10-12-18;/h5,7-12H,4,6,13-15H2,1-3H3;1H
InChIKeyBZLBPJQBXMOMJG-UHFFFAOYSA-N
MW468.06 g/mol
LogP5.50
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride (PubChem CID 44931753) has the molecular formula C22H27ClFN3OS2 and a molecular weight of 468.06 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
PubChem CID44931753
Molecular FormulaC22H27ClFN3OS2
Molecular Weight468.06 g/mol
Exact Mass467.13
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
SMILESCCc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(F)cc3)nc12.Cl
InChIInChI=1S/C22H26FN3OS2.ClH/c1-4-16-7-5-8-19-21(16)24-22(29-19)26(14-6-13-25(2)3)20(27)15-28-18-11-9-17(23)10-12-18;/h5,7-12H,4,6,13-15H2,1-3H3;1H
InChIKeyBZLBPJQBXMOMJG-UHFFFAOYSA-N
XLogP5.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.06
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026276
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-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
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-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320336
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931750
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026074
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride (CID 44931753) is N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride is CCc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(F)cc3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride?
The InChIKey is BZLBPJQBXMOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS2.ClH/c1-4-16-7-5-8-19-21(16)24-22(29-19)26(14-6-13-25(2)3)20(27)15-28-18-11-9-17(23)10-12-18;/h5,7-12H,4,6,13-15H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride has a molecular weight of 468.06 g/mol, XLogP of 5.50, 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-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 44931753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).