N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C21H26ClN3O2S3 — CID 44946455

IUPACN-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(SC)cccc3s2)cc1.Cl
InChIInChI=1S/C21H25N3O2S3.ClH/c1-23(2)12-13-24(19(25)14-28-16-10-8-15(26-3)9-11-16)21-22-20-17(27-4)6-5-7-18(20)29-21;/h5-11H,12-14H2,1-4H3;1H
InChIKeyNEVZQFFBRLQSOR-UHFFFAOYSA-N
MW484.11 g/mol
LogP5.14
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44946455) has the molecular formula C21H26ClN3O2S3 and a molecular weight of 484.11 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
PubChem CID44946455
Molecular FormulaC21H26ClN3O2S3
Molecular Weight484.11 g/mol
Exact Mass483.09
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(SC)cccc3s2)cc1.Cl
InChIInChI=1S/C21H25N3O2S3.ClH/c1-23(2)12-13-24(19(25)14-28-16-10-8-15(26-3)9-11-16)21-22-20-17(27-4)6-5-7-18(20)29-21;/h5-11H,12-14H2,1-4H3;1H
InChIKeyNEVZQFFBRLQSOR-UHFFFAOYSA-N
XLogP5.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.11
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44937265
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320336
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
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-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931753
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937359
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44946455) is N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(SC)cccc3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The InChIKey is NEVZQFFBRLQSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S3.ClH/c1-23(2)12-13-24(19(25)14-28-16-10-8-15(26-3)9-11-16)21-22-20-17(27-4)6-5-7-18(20)29-21;/h5-11H,12-14H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 484.11 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44946455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).