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

C20H23Cl2N3O2S2 — CID 44937265

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C20H22ClN3O2S2.ClH/c1-23(2)11-12-24(20-22-19-16(21)5-4-6-17(19)28-20)18(25)13-27-15-9-7-14(26-3)8-10-15;/h4-10H,11-13H2,1-3H3;1H
InChIKeyXMRUBFFOGSPTPR-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.07
Rot. Bonds8

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride (PubChem CID 44937265) has the molecular formula C20H23Cl2N3O2S2 and a molecular weight of 472.46 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
PubChem CID44937265
Molecular FormulaC20H23Cl2N3O2S2
Molecular Weight472.46 g/mol
Exact Mass471.06
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C20H22ClN3O2S2.ClH/c1-23(2)11-12-24(20-22-19-16(21)5-4-6-17(19)28-20)18(25)13-27-15-9-7-14(26-3)8-10-15;/h4-10H,11-13H2,1-3H3;1H
InChIKeyXMRUBFFOGSPTPR-UHFFFAOYSA-N
XLogP5.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946455
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320336
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937359
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide;hydrochloride
CID 44923934
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931750
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 41343917
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927690
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931770

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride (CID 44937265) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride is COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is XMRUBFFOGSPTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S2.ClH/c1-23(2)11-12-24(20-22-19-16(21)5-4-6-17(19)28-20)18(25)13-27-15-9-7-14(26-3)8-10-15;/h4-10H,11-13H2,1-3H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 472.46 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 44937265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).