N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride

C21H26ClN3O2S2 — CID 44931709

IUPACN-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCOc1ccc2nc(N(CCCN(C)C)C(=O)CSc3ccccc3)sc2c1.Cl
InChIInChI=1S/C21H25N3O2S2.ClH/c1-23(2)12-7-13-24(20(25)15-27-17-8-5-4-6-9-17)21-22-18-11-10-16(26-3)14-19(18)28-21;/h4-6,8-11,14H,7,12-13,15H2,1-3H3;1H
InChIKeyUERHJQGYJUTGQO-UHFFFAOYSA-N
MW452.05 g/mol
LogP4.80
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride (PubChem CID 44931709) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
PubChem CID44931709
Molecular FormulaC21H26ClN3O2S2
Molecular Weight452.05 g/mol
Exact Mass451.12
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCOc1ccc2nc(N(CCCN(C)C)C(=O)CSc3ccccc3)sc2c1.Cl
InChIInChI=1S/C21H25N3O2S2.ClH/c1-23(2)12-7-13-24(20(25)15-27-17-8-5-4-6-9-17)21-22-18-11-10-16(26-3)14-19(18)28-21;/h4-6,8-11,14H,7,12-13,15H2,1-3H3;1H
InChIKeyUERHJQGYJUTGQO-UHFFFAOYSA-N
XLogP4.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.05
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44927601
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
CID 44930922
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602428
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41347055
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 41026099
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045098
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085675
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44931731

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride (CID 44931709) is N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride is COc1ccc2nc(N(CCCN(C)C)C(=O)CSc3ccccc3)sc2c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride?
The InChIKey is UERHJQGYJUTGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2.ClH/c1-23(2)12-7-13-24(20(25)15-27-17-8-5-4-6-9-17)21-22-18-11-10-16(26-3)14-19(18)28-21;/h4-6,8-11,14H,7,12-13,15H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride has a molecular weight of 452.05 g/mol, XLogP of 4.80, 9 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-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 44931709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).